CID 3076057

10-o-decarbamoyl-10-o-methanesulfonylmitomycin c

Structural Information

Molecular Formula
C15H19N3O6S
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COS(=O)(=O)C)OC)N4)N
InChI
InChI=1S/C15H19N3O6S/c1-6-10(16)13(20)9-7(5-24-25(3,21)22)15(23-2)14-8(17-14)4-18(15)11(9)12(6)19/h7-8,14,17H,4-5,16H2,1-3H3/t7-,8-,14-,15+/m0/s1
InChIKey
TYMWWHDEQWCNHF-WNLIEFGISA-N
Compound name
[(4S,6S,7R,8R)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.09946 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10674 185.5
[M+Na]+ 392.08868 197.4
[M-H]- 368.09218 188.1
[M+NH4]+ 387.13328 198.7
[M+K]+ 408.06262 191.3
[M+H-H2O]+ 352.09672 183.8
[M+HCOO]- 414.09766 194.5
[M+CH3COO]- 428.11331 217.4
[M+Na-2H]- 390.07413 186.7
[M]+ 369.09891 195.0
[M]- 369.10001 195.0
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.