N-propylmitomycin c (C18H24N4O5)

Structural Information

Molecular Formula

SMILES

CCCN1[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/C18H24N4O5/c1-4-5-21-10-6-22-13-11(15(24)12(19)8(2)14(13)23)9(7-27-17(20)25)18(22,26-3)16(10)21/h9-10,16H,4-7,19H2,1-3H3,(H2,20,25)/t9-,10+,16+,18-,21?/m1/s1

InChIKey

OMMVTJZGPBOJAF-XMJITDGZSA-N

Compound name

[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-5-propyl-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]+	377.181956	190.8
[M+Na]+	399.163898	202.1
[M-H]-	375.167404	194.6
[M+NH4]+	394.208503	203.7
[M+K]+	415.137838	195.5
[M+H-H2O]+	359.171940	187.2
[M+HCOO]-	421.172881	205.7
[M+CH3COO]-	435.188531	228.6
[M+Na-2H]-	397.149346	188.8
[M]+	376.17413142	198.1
[M]-	376.17522858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.181956

190.8

[M+Na]+

399.163898

202.1

[M-H]-

375.167404

194.6

[M+NH4]+

394.208503

203.7

[M+K]+

415.137838

195.5

[M+H-H2O]+

359.171940

187.2

[M+HCOO]-

421.172881

205.7

[M+CH3COO]-

435.188531

228.6

[M+Na-2H]-

397.149346

188.8

[M]+

376.17413142

198.1

[M]-

376.17522858

198.1

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

N-propylmitomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe