PubChemLite - Mitomycin c (C15H18N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N

InChI

InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

InChIKey

NWIBSHFKIJFRCO-WUDYKRTCSA-N

Compound name

[(4S,6S,7R,8S)-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 carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.13500	174.6
[M+Na]+	357.11694	182.9
[M+NH4]+	352.16154	181.6
[M+K]+	373.09088	183.4
[M-H]-	333.12044	180.5
[M+Na-2H]-	355.10239	175.4
[M]+	334.12717	178.1
[M]-	334.12827	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.13500

174.6

[M+Na]+

357.11694

182.9

[M+NH4]+

352.16154

181.6

[M+K]+

373.09088

183.4

[M-H]-

333.12044

180.5

[M+Na-2H]-

355.10239

175.4

[M]+

334.12717

178.1

[M]-

334.12827

178.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mitomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe