CID 73792396

2-amino-n9-(17-hydroxy-3,10-diisopropyl-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-n1-(3-isopropyl-7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide

Structural Information

Molecular Formula
C62H84N12O18
SMILES
CC1CC(C2N1C(=O)C(NC(=O)C(C(OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)C(N7C(=O)C(NC6=O)C(C)C)C)C)C)C)C)N)C)C(C)C)O
InChI
InChI=1S/C62H84N12O18/c1-24(2)42-58(85)73-28(8)20-37(76)49(73)60(87)70(15)23-39(78)72(17)48(26(5)6)62(89)91-33(13)44(55(82)65-42)67-53(80)34-19-18-27(7)51-46(34)64-47-40(41(63)50(79)29(9)52(47)92-51)54(81)68-45-32(12)90-61(88)31(11)71(16)38(77)22-69(14)57(84)35-21-36(75)30(10)74(35)59(86)43(25(3)4)66-56(45)83/h18-19,24-26,28,30-33,35,37,42-45,48-49,76H,20-23,63H2,1-17H3,(H,65,82)(H,66,83)(H,67,80)(H,68,81)
InChIKey
NGFUGVYRFFWVGT-UHFFFAOYSA-N
Compound name
2-amino-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-1-N-(7,10,11,14,19-pentamethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1284.6027 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1285.6100 343.3
[M+Na]+ 1307.5919 347.4
[M-H]- 1283.5954 337.1
[M+NH4]+ 1302.6365 341.6
[M+K]+ 1323.5659 323.3
[M+H-H2O]+ 1267.6000 321.0
[M+HCOO]- 1329.6009 340.8
[M+CH3COO]- 1343.6166 341.7
[M+Na-2H]- 1305.5774 350.0
[M]+ 1284.6022 356.6
[M]- 1284.6032 356.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe