PubChemLite - 7-n-(4-hydroxyphenyl)mitomycin c (C21H22N4O6)

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)NC5=CC=C(C=C5)O

InChI

InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)/t12-,13+,19+,21-/m1/s1

InChIKey

HNTGDFCASLOZEZ-YDBSYXHISA-N

Compound name

[(4S,6S,7R,8S)-11-(4-hydroxyanilino)-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]+	427.16121	195.9
[M+Na]+	449.14315	205.9
[M-H]-	425.14665	200.9
[M+NH4]+	444.18775	205.3
[M+K]+	465.11709	198.8
[M+H-H2O]+	409.15119	191.8
[M+HCOO]-	471.15213	209.5
[M+CH3COO]-	485.16778	232.3
[M+Na-2H]-	447.12860	195.4
[M]+	426.15338	201.2
[M]-	426.15448	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.16121

195.9

[M+Na]+

449.14315

205.9

[M-H]-

425.14665

200.9

[M+NH4]+

444.18775

205.3

[M+K]+

465.11709

198.8

[M+H-H2O]+

409.15119

191.8

[M+HCOO]-

471.15213

209.5

[M+CH3COO]-

485.16778

232.3

[M+Na-2H]-

447.12860

195.4

[M]+

426.15338

201.2

[M]-

426.15448

201.2

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

7-n-(4-hydroxyphenyl)mitomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe