CID 161956

Aniline mustard glucuronide

Structural Information

Molecular Formula
C16H21Cl2NO7
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

compound 2d structure
1
Annotation Hits

1
References

82
Patents

409.06952 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07680 187.4
[M+Na]+ 432.05874 196.6
[M+NH4]+ 427.10334 191.5
[M+K]+ 448.03268 193.4
[M-H]- 408.06224 188.7
[M+Na-2H]- 430.04419 188.4
[M]+ 409.06897 189.1
[M]- 409.07007 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe