CID 476529

(9-{n-[(10s,16s,3r)-1,4,11,14-tetraaza-3,10-bis(methylethyl)-5-hydroxy-7,11,14-trimethyl-8-oxa-2,9,12,15-tetraoxobicyclo[14.4.0]icos-6-yl]carbamoyl}-8-amino-4,6-dimethyl-7-oxophenoxazinyl)-n-[(10s,16s,3r)-1,4,11,14-tetraaza-3,10-bis(methylethyl)-7,11,14-trimethyl-8-oxa-2,5,9,12,15-pentaoxobicyclo[14.4.0]icos-6-yl]carboxamide

Structural Information

Molecular Formula
C64H92N12O16
SMILES
CC1C(C(N[C@@H](C(=O)N2CCCCC2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)O)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)[C@@H](N(C(=O)CN(C(=O)C7CCCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N
InChI
InChI=1S/C64H92N12O16/c1-29(2)44-61(86)75-25-19-17-21-38(75)59(84)71(13)27-40(77)73(15)50(31(5)6)63(88)90-35(11)46(57(82)67-44)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(32(7)8)74(16)41(78)28-72(14)60(85)39-22-18-20-26-76(39)62(87)45(30(3)4)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51,58,68,83H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,69,80)(H,70,81)/t35?,36?,38?,39?,44-,45-,46?,47?,50+,51+,58?/m1/s1
InChIKey
ZNNPCZRHJDSNEP-MHTFWUSWSA-N
Compound name
2-amino-1-N-[(3R,10S)-5-hydroxy-7,11,14-trimethyl-2,9,12,15-tetraoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-6-yl]-4,6-dimethyl-3-oxo-9-N-[(3R,10S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-6-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1284.6754 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1285.6827 358.0
[M+Na]+ 1307.6646 360.1
[M-H]- 1283.6681 348.7
[M+NH4]+ 1302.7092 354.7
[M+K]+ 1323.6386 330.7
[M+H-H2O]+ 1267.6727 332.5
[M+HCOO]- 1329.6736 353.7
[M+CH3COO]- 1343.6893 354.5
[M+Na-2H]- 1305.6501 368.4
[M]+ 1284.6749 372.6
[M]- 1284.6759 372.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.