PubChemLite - 7-n-dimethylaminomethylenemitomycin d (C18H23N5O5)

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)O)N4C)N=CN(C)C

InChI

InChI=1S/C18H23N5O5/c1-8-12(20-7-21(2)3)15(25)11-9(6-28-17(19)26)18(27)16-10(22(16)4)5-23(18)13(11)14(8)24/h7,9-10,16,27H,5-6H2,1-4H3,(H2,19,26)/t9-,10-,16-,18+,22?/m0/s1

InChIKey

KOZLKHPNLSMUOI-ICTCIVGZSA-N

Compound name

[(4S,6S,7R,8R)-11-(dimethylaminomethylideneamino)-7-hydroxy-5,12-dimethyl-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]+	390.17720	192.1
[M+Na]+	412.15914	202.8
[M-H]-	388.16264	197.7
[M+NH4]+	407.20374	204.9
[M+K]+	428.13308	197.3
[M+H-H2O]+	372.16718	188.4
[M+HCOO]-	434.16812	209.2
[M+CH3COO]-	448.18377	235.8
[M+Na-2H]-	410.14459	191.2
[M]+	389.16937	200.0
[M]-	389.17047	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.17720

192.1

[M+Na]+

412.15914

202.8

[M-H]-

388.16264

197.7

[M+NH4]+

407.20374

204.9

[M+K]+

428.13308

197.3

[M+H-H2O]+

372.16718

188.4

[M+HCOO]-

434.16812

209.2

[M+CH3COO]-

448.18377

235.8

[M+Na-2H]-

410.14459

191.2

[M]+

389.16937

200.0

[M]-

389.17047

200.0

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

7-n-dimethylaminomethylenemitomycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe