CID 200245

Actinomycin e2

Structural Information

Molecular Formula
C66H94N12O16
SMILES
CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)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)C7CCCN7C(=O)C(NC6=O)C(C)CC)C)C)C(C)CC)C)N)C)C)C(C)CC)C)C
InChI
InChI=1S/C66H94N12O16/c1-17-31(5)46-63(88)77-27-21-23-40(77)61(86)73(13)29-42(79)75(15)52(33(7)19-3)65(90)92-37(11)48(59(84)69-46)71-57(82)39-26-25-35(9)55-50(39)68-51-44(45(67)54(81)36(10)56(51)94-55)58(83)72-49-38(12)93-66(91)53(34(8)20-4)76(16)43(80)30-74(14)62(87)41-24-22-28-78(41)64(89)47(32(6)18-2)70-60(49)85/h25-26,31-34,37-38,40-41,46-49,52-53H,17-24,27-30,67H2,1-16H3,(H,69,84)(H,70,85)(H,71,82)(H,72,83)
InChIKey
ICMBEGIECJGHSL-UHFFFAOYSA-N
Compound name
2-amino-1-N,9-N-bis[3,10-di(butan-2-yl)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-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

0
References

3
Patents

1310.691 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1311.6983 349.1
[M+Na]+ 1333.6802 352.6
[M-H]- 1309.6837 342.4
[M+NH4]+ 1328.7248 347.1
[M+K]+ 1349.6542 328.5
[M+H-H2O]+ 1293.6883 324.2
[M+HCOO]- 1355.6892 346.2
[M+CH3COO]- 1369.7049 347.0
[M+Na-2H]- 1331.6657 355.6
[M]+ 1310.6905 364.6
[M]- 1310.6915 364.6
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