PubChemLite - 7-i-propoxy-7-demethoxymitomycin b (C19H25N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C)OC(C)C

InChI

InChI=1S/C19H25N3O6/c1-8(2)28-16-9(3)14(23)13-12(15(16)24)10(7-27-18(20)25)19(26-5)17-11(21(17)4)6-22(13)19/h8,10-11,17H,6-7H2,1-5H3,(H2,20,25)/t10-,11?,17?,19-,21?/m1/s1

InChIKey

KFPYVXVZHSDPFY-LWBGYFDBSA-N

Compound name

[(7R,8S)-7-methoxy-5,12-dimethyl-10,13-dioxo-11-propan-2-yloxy-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]+	392.18163	195.6
[M+Na]+	414.16357	206.7
[M-H]-	390.16707	199.7
[M+NH4]+	409.20817	208.3
[M+K]+	430.13751	201.3
[M+H-H2O]+	374.17161	192.2
[M+HCOO]-	436.17255	208.8
[M+CH3COO]-	450.18820	229.7
[M+Na-2H]-	412.14902	192.4
[M]+	391.17380	205.5
[M]-	391.17490	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.18163

195.6

[M+Na]+

414.16357

206.7

[M-H]-

390.16707

199.7

[M+NH4]+

409.20817

208.3

[M+K]+

430.13751

201.3

[M+H-H2O]+

374.17161

192.2

[M+HCOO]-

436.17255

208.8

[M+CH3COO]-

450.18820

229.7

[M+Na-2H]-

412.14902

192.4

[M]+

391.17380

205.5

[M]-

391.17490

205.5

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

7-i-propoxy-7-demethoxymitomycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe