CID 71300962

Actinomycin e1

Structural Information

Molecular Formula
C65H92N12O16
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)[C@@H](C)CC)C)C)C(C)C)C)N)C)C)[C@@H](C)CC)C)C
InChI
InChI=1S/C65H92N12O16/c1-17-31(6)45-62(87)77-27-21-23-40(77)61(86)73(14)29-42(79)75(16)52(33(8)19-3)65(90)92-36(11)47(58(83)68-45)70-56(81)38-25-24-34(9)54-49(38)67-50-43(44(66)53(80)35(10)55(50)93-54)57(82)71-48-37(12)91-64(89)51(30(4)5)74(15)41(78)28-72(13)60(85)39-22-20-26-76(39)63(88)46(32(7)18-2)69-59(48)84/h24-25,30-33,36-37,39-40,45-48,51-52H,17-23,26-29,66H2,1-16H3,(H,68,83)(H,69,84)(H,70,81)(H,71,82)/t31-,32-,33-,36+,37+,39-,40-,45+,46+,47-,48-,51-,52-/m0/s1
InChIKey
SJAVOZCXHQSWGO-OWKXVAKSSA-N
Compound name
2-amino-9-N-[(3R,6S,7R,10S,16S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,6S,7R,10S,16S)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1296.6754 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.6827 347.1
[M+Na]+ 1319.6646 350.6
[M-H]- 1295.6681 340.4
[M+NH4]+ 1314.7092 345.2
[M+K]+ 1335.6386 326.6
[M+H-H2O]+ 1279.6727 322.3
[M+HCOO]- 1341.6736 344.2
[M+CH3COO]- 1355.6893 345.1
[M+Na-2H]- 1317.6501 353.5
[M]+ 1296.6749 362.6
[M]- 1296.6759 362.6
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

patents stripe