PubChemLite - Aniline mustard glucuronide (C16H21Cl2NO7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N(CCCl)CCCl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C16H21Cl2NO7/c17-5-7-19(8-6-18)9-1-3-10(4-2-9)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h1-4,11-14,16,20-22H,5-8H2,(H,23,24)/t11-,12-,13+,14-,16+/m0/s1

InChIKey

FKAKYXAWOQIXGQ-JHZZJYKESA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	410.07680	185.4
[M+Na]+	432.05874	190.5
[M-H]-	408.06224	188.2
[M+NH4]+	427.10334	194.0
[M+K]+	448.03268	187.7
[M+H-H2O]+	392.06678	180.3
[M+HCOO]-	454.06772	190.8
[M+CH3COO]-	468.08337	217.6
[M+Na-2H]-	430.04419	183.5
[M]+	409.06897	189.4
[M]-	409.07007	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.07680

185.4

[M+Na]+

432.05874

190.5

[M-H]-

408.06224

188.2

[M+NH4]+

427.10334

194.0

[M+K]+

448.03268

187.7

[M+H-H2O]+

392.06678

180.3

[M+HCOO]-

454.06772

190.8

[M+CH3COO]-

468.08337

217.6

[M+Na-2H]-

430.04419

183.5

[M]+

409.06897

189.4

[M]-

409.07007

189.4

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

Aniline mustard glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe