CID 127936

N-maleimido-6-aminocaproyl 1-hydroxy-2-nitro-4-benzenesulfonic acid ester

Structural Information

Molecular Formula
C16H16N2O9S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])OC(=O)CCCCCN2C(=O)C=CC2=O
InChI
InChI=1S/C16H16N2O9S/c19-14-7-8-15(20)17(14)9-3-1-2-4-16(21)27-13-6-5-11(28(24,25)26)10-12(13)18(22)23/h5-8,10H,1-4,9H2,(H,24,25,26)
InChIKey
GEZZBWSKOLMWEW-UHFFFAOYSA-N
Compound name
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

412.05765 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.06493 190.1
[M+Na]+ 435.04687 195.0
[M-H]- 411.05037 194.5
[M+NH4]+ 430.09147 199.1
[M+K]+ 451.02081 187.9
[M+H-H2O]+ 395.05491 187.2
[M+HCOO]- 457.05585 205.5
[M+CH3COO]- 471.07150 208.9
[M+Na-2H]- 433.03232 192.7
[M]+ 412.05710 194.3
[M]- 412.05820 194.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe