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 350.3
[M+Na]+ 1275.6496 354.2
[M-H]- 1251.6531 340.3
[M+NH4]+ 1270.6942 347.0
[M+K]+ 1291.6236 327.7
[M+H-H2O]+ 1235.6577 320.9
[M+HCOO]- 1297.6586 346.0
[M+CH3COO]- 1311.6743 346.7
[M+Na-2H]- 1273.6351 349.0
[M]+ 1252.6599 363.0
[M]- 1252.6609 363.0
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.