CID 101590545

N-ethyl-mitomycin c

Structural Information

Molecular Formula
C17H22N4O5
SMILES
CCN1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC
InChI
InChI=1S/C17H22N4O5/c1-4-20-9-5-21-12-10(14(23)11(18)7(2)13(12)22)8(6-26-16(19)24)17(21,25-3)15(9)20/h8-9,15H,4-6,18H2,1-3H3,(H2,19,24)/t8-,9+,15+,17-,20?/m1/s1
InChIKey
BLRIYTYGXGCSHE-SCHVZWQHSA-N
Compound name
[(4S,6S,7R,8S)-11-amino-5-ethyl-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 carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.15903 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.16631 186.8
[M+Na]+ 385.14825 198.6
[M-H]- 361.15175 190.8
[M+NH4]+ 380.19285 200.3
[M+K]+ 401.12219 192.2
[M+H-H2O]+ 345.15629 183.3
[M+HCOO]- 407.15723 202.1
[M+CH3COO]- 421.17288 225.9
[M+Na-2H]- 383.13370 185.2
[M]+ 362.15848 193.8
[M]- 362.15958 193.8
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.