Bofumustine (C18H21ClN4O9)

Structural Information

Molecular Formula

SMILES

CC1(O[C@@H]2[C@H](OC([C@@H]2O1)NC(=O)N(CCCl)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C18H21ClN4O9/c1-18(2)31-13-12(9-29-16(24)10-3-5-11(6-4-10)23(27)28)30-15(14(13)32-18)20-17(25)22(21-26)8-7-19/h3-6,12-15H,7-9H2,1-2H3,(H,20,25)/t12-,13-,14-,15?/m1/s1

InChIKey

YASNUXZKZNVXIS-CBNXCZCTSA-N

Compound name

[(3aR,6R,6aR)-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate

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]+	473.106976	208.1
[M+Na]+	495.088918	210.4
[M-H]-	471.092424	219.3
[M+NH4]+	490.133523	217.8
[M+K]+	511.062858	209.5
[M+H-H2O]+	455.096960	207.5
[M+HCOO]-	517.097901	225.6
[M+CH3COO]-	531.113551	235.9
[M+Na-2H]-	493.074366	212.9
[M]+	472.09915142	215.9
[M]-	472.10024858	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.106976

208.1

[M+Na]+

495.088918

210.4

[M-H]-

471.092424

219.3

[M+NH4]+

490.133523

217.8

[M+K]+

511.062858

209.5

[M+H-H2O]+

455.096960

207.5

[M+HCOO]-

517.097901

225.6

[M+CH3COO]-

531.113551

235.9

[M+Na-2H]-

493.074366

212.9

[M]+

472.09915142

215.9

[M]-

472.10024858

215.9

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

Bofumustine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe