CID 200754

Actinomycin ii

Structural Information

Molecular Formula
C58H82N12O16
SMILES
CC1C(C(=O)NC(C(=O)N(CC(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C)C(C)C)NC(=O)C2=C3C(=C(C=C2)C)OC4=C(C(=O)C(=C(C4=N3)C(=O)NC5C(OC(=O)C(N(C(=O)CN(C(=O)CN(C(=O)C(NC5=O)C(C)C)C)C)C)C(C)C)C)N)C
InChI
InChI=1S/C58H82N12O16/c1-25(2)40-55(80)67(15)21-34(71)65(13)23-36(73)69(17)46(27(5)6)57(82)84-31(11)42(53(78)61-40)63-51(76)33-20-19-29(9)49-44(33)60-45-38(39(59)48(75)30(10)50(45)86-49)52(77)64-43-32(12)85-58(83)47(28(7)8)70(18)37(74)24-66(14)35(72)22-68(16)56(81)41(26(3)4)62-54(43)79/h19-20,25-28,31-32,40-43,46-47H,21-24,59H2,1-18H3,(H,61,78)(H,62,79)(H,63,76)(H,64,77)
InChIKey
BSSVQOAGMLUVBX-UHFFFAOYSA-N
Compound name
2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[4,7,10,16-tetramethyl-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

1202.5972 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1203.6045 352.5
[M+Na]+ 1225.5864 355.0
[M-H]- 1201.5899 344.4
[M+NH4]+ 1220.6310 349.5
[M+K]+ 1241.5604 322.5
[M+H-H2O]+ 1185.5945 326.8
[M+HCOO]- 1247.5954 348.6
[M+CH3COO]- 1261.6111 349.5
[M+Na-2H]- 1223.5719 362.6
[M]+ 1202.5967 367.4
[M]- 1202.5977 367.4
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