PubChemLite - Decarbamoylmitomycin c (C14H17N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21-2)13-7(16-13)3-17(14)10(8)11(5)19/h6-7,13,16,18H,3-4,15H2,1-2H3/t6-,7+,13+,14-/m1/s1

InChIKey

OUADMZZEIRSDSG-NKFUZKMXSA-N

Compound name

(4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione

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]+	292.12920	166.2
[M+Na]+	314.11114	176.4
[M+NH4]+	309.15574	174.6
[M+K]+	330.08508	175.5
[M-H]-	290.11464	172.4
[M+Na-2H]-	312.09659	168.0
[M]+	291.12137	170.3
[M]-	291.12247	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

292.12920

166.2

[M+Na]+

314.11114

176.4

[M+NH4]+

309.15574

174.6

[M+K]+

330.08508

175.5

[M-H]-

290.11464

172.4

[M+Na-2H]-

312.09659

168.0

[M]+

291.12137

170.3

[M]-

291.12247

170.3

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

Decarbamoylmitomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe