CID 5458451

Actinomycin iii

Structural Information

Molecular Formula
C60H84N12O16
SMILES
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)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(OC(=O)C(N(C(=O)CN(C(=O)CN(C(=O)C(NC6=O)C(C)C)C)C)C)C(C)C)C)N)C
InChI
InChI=1S/C60H84N12O16/c1-26(2)41-57(82)69(15)23-36(73)67(13)24-37(74)70(16)47(28(5)6)59(84)87-33(12)44(55(80)63-41)66-53(78)39-40(61)49(76)31(10)51-46(39)62-45-34(21-20-30(9)50(45)88-51)52(77)65-43-32(11)86-60(85)48(29(7)8)71(17)38(75)25-68(14)56(81)35-19-18-22-72(35)58(83)42(27(3)4)64-54(43)79/h20-21,26-29,32-33,35,41-44,47-48H,18-19,22-25,61H2,1-17H3,(H,63,80)(H,64,79)(H,65,77)(H,66,78)
InChIKey
GMFXTFCDMISYRV-UHFFFAOYSA-N
Compound name
2-amino-4,6-dimethyl-3-oxo-1-N-[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]-9-N-[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1228.6128 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1229.6201 346.9
[M+Na]+ 1251.6020 349.9
[M-H]- 1227.6055 339.4
[M+NH4]+ 1246.6466 344.4
[M+K]+ 1267.5760 321.7
[M+H-H2O]+ 1211.6101 321.6
[M+HCOO]- 1273.6110 343.6
[M+CH3COO]- 1287.6267 344.5
[M+Na-2H]- 1249.5875 354.9
[M]+ 1228.6123 362.2
[M]- 1228.6133 362.2
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

No patent data available for this compound.