PubChemLite - Isomitomycin a (C16H19N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3[C@@H]4[C@H]3[C@]([C@@H]2COC(=O)N)(NC4)OC)OC

InChI

InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(4-18-16)19(10)14/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-,19?/m1/s1

InChIKey

YKXDGMVCESRRDO-VFWICMBZSA-N

Compound name

[(3S,4S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,6-diazatetracyclo[7.4.0.02,4.03,7]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]+	350.13466	179.4
[M+Na]+	372.11660	189.5
[M+NH4]+	367.16120	186.5
[M+K]+	388.09054	187.4
[M-H]-	348.12010	184.8
[M+Na-2H]-	370.10205	180.3
[M]+	349.12683	183.2
[M]-	349.12793	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.13466

179.4

[M+Na]+

372.11660

189.5

[M+NH4]+

367.16120

186.5

[M+K]+

388.09054

187.4

[M-H]-

348.12010

184.8

[M+Na-2H]-

370.10205

180.3

[M]+

349.12683

183.2

[M]-

349.12793

183.2

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

Isomitomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe