PubChemLite - N(6)-4-aminophenylmitomycin c (C21H23N5O5)

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)N

InChI

InChI=1S/C21H23N5O5/c1-9-15(24-11-5-3-10(22)4-6-11)18(28)14-12(8-31-20(23)29)21(30-2)19-13(25-19)7-26(21)16(14)17(9)27/h3-6,12-13,19,24-25H,7-8,22H2,1-2H3,(H2,23,29)/t12-,13+,19+,21-/m1/s1

InChIKey

YGUVTKJSUAJFQW-YDBSYXHISA-N

Compound name

[(4S,6S,7R,8S)-11-(4-aminoanilino)-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]+	426.17720	194.8
[M+Na]+	448.15914	204.7
[M-H]-	424.16264	200.6
[M+NH4]+	443.20374	204.5
[M+K]+	464.13308	197.5
[M+H-H2O]+	408.16718	190.5
[M+HCOO]-	470.16812	210.2
[M+CH3COO]-	484.18377	236.8
[M+Na-2H]-	446.14459	194.5
[M]+	425.16937	199.0
[M]-	425.17047	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.17720

194.8

[M+Na]+

448.15914

204.7

[M-H]-

424.16264

200.6

[M+NH4]+

443.20374

204.5

[M+K]+

464.13308

197.5

[M+H-H2O]+

408.16718

190.5

[M+HCOO]-

470.16812

210.2

[M+CH3COO]-

484.18377

236.8

[M+Na-2H]-

446.14459

194.5

[M]+

425.16937

199.0

[M]-

425.17047

199.0

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

N(6)-4-aminophenylmitomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe