CID 198178

Actinomycin d lactam

Structural Information

Molecular Formula
C62H88N14O14
SMILES
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)N1)C(C)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(NC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C
InChI
InChI=1S/C62H88N14O14/c1-27(2)42-61(88)75-23-17-19-36(75)59(86)71(13)25-38(77)73(15)48(29(5)6)57(84)64-33(11)44(55(82)67-42)69-53(80)35-22-21-31(9)51-46(35)66-47-40(41(63)50(79)32(10)52(47)90-51)54(81)70-45-34(12)65-58(85)49(30(7)8)74(16)39(78)26-72(14)60(87)37-20-18-24-76(37)62(89)43(28(3)4)68-56(45)83/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,64,84)(H,65,85)(H,67,82)(H,68,83)(H,69,80)(H,70,81)
InChIKey
JLNOBDPVLVIXKW-UHFFFAOYSA-N
Compound name
2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1252.6604 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.6677 355.6
[M+Na]+ 1275.6496 362.0
[M+NH4]+ 1270.6942 360.9
[M+K]+ 1291.6236 361.0
[M-H]- 1251.6531 357.7
[M+Na-2H]- 1273.6351 367.9
[M]+ 1252.6599 360.6
[M]- 1252.6609 360.6
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

No patent data available for this compound.