1a-acetylmitomycin c (C17H20N4O6)

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)N4C(=O)C)N

InChI

InChI=1S/C17H20N4O6/c1-6-11(18)14(24)10-8(5-27-16(19)25)17(26-3)15-9(21(15)7(2)22)4-20(17)12(10)13(6)23/h8-9,15H,4-5,18H2,1-3H3,(H2,19,25)/t8-,9+,15+,17-,21?/m1/s1

InChIKey

RLPARBOQTNGFMR-XEACYCJLSA-N

Compound name

[(4S,6S,7R,8S)-5-acetyl-11-amino-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]+	377.145556	188.3
[M+Na]+	399.127498	199.7
[M-H]-	375.131004	192.4
[M+NH4]+	394.172103	201.0
[M+K]+	415.101438	193.9
[M+H-H2O]+	359.135540	185.4
[M+HCOO]-	421.136481	202.8
[M+CH3COO]-	435.152131	227.8
[M+Na-2H]-	397.112946	186.1
[M]+	376.13773142	195.5
[M]-	376.13882858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.145556

188.3

[M+Na]+

399.127498

199.7

[M-H]-

375.131004

192.4

[M+NH4]+

394.172103

201.0

[M+K]+

415.101438

193.9

[M+H-H2O]+

359.135540

185.4

[M+HCOO]-

421.136481

202.8

[M+CH3COO]-

435.152131

227.8

[M+Na-2H]-

397.112946

186.1

[M]+

376.13773142

195.5

[M]-

376.13882858

195.5

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

1a-acetylmitomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe