CID 20055431

Actinomycin c3

Structural Information

Molecular Formula
C64H90N12O16
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(C)C)C)C
InChI
InChI=1S/C64H90N12O16/c1-17-31(7)44-61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(15)50(29(3)4)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(30(5)6)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(32(8)18-2)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/t31-,32-,35+,36+,38-,39-,44+,45+,46-,47-,50-,51-/m0/s1
InChIKey
XLGPRYUFOGVPMM-WUXANXDBSA-N
Compound name
2-amino-1-N,9-N-bis[(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

5
References

66
Patents

1282.6598 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1283.6671 360.3
[M+Na]+ 1305.6490 365.7
[M+NH4]+ 1300.6936 365.0
[M+K]+ 1321.6230 366.1
[M-H]- 1281.6525 361.8
[M+Na-2H]- 1303.6345 374.8
[M]+ 1282.6593 364.8
[M]- 1282.6603 364.8
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