CID 4618795

Sulfo-smcc

Structural Information

Molecular Formula
C16H18N2O9S
SMILES
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O
InChI
InChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26/h5-6,9-11H,1-4,7-8H2,(H,24,25,26)
InChIKey
FPKVOQKZMBDBKP-UHFFFAOYSA-N
Compound name
1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

12718
Patents

414.0733 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08058 191.2
[M+Na]+ 437.06252 195.5
[M+NH4]+ 432.10712 192.4
[M+K]+ 453.03646 197.4
[M-H]- 413.06602 188.3
[M+Na-2H]- 435.04797 189.6
[M]+ 414.07275 190.5
[M]- 414.07385 190.5
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