CID 365908

Nsc634029

Structural Information

Molecular Formula
C25H21N3O6S
SMILES
C1=CC=C(C=C1)CN2C3C(C(=O)N(C3=O)OS(=O)(=O)C4=CC=CC=C4)N(C2=O)CC5=CC=CC=C5
InChI
InChI=1S/C25H21N3O6S/c29-23-21-22(24(30)28(23)34-35(32,33)20-14-8-3-9-15-20)27(17-19-12-6-2-7-13-19)25(31)26(21)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2
InChIKey
ZNQXPIBRCRGKBW-UHFFFAOYSA-N
Compound name
(1,3-dibenzyl-2,4,6-trioxo-3a,6a-dihydropyrrolo[3,4-d]imidazol-5-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.1151 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.12238 217.2
[M+Na]+ 514.10432 225.3
[M-H]- 490.10782 228.0
[M+NH4]+ 509.14892 224.7
[M+K]+ 530.07826 219.9
[M+H-H2O]+ 474.11236 208.2
[M+HCOO]- 536.11330 229.2
[M+CH3COO]- 550.12895 225.3
[M+Na-2H]- 512.08977 214.0
[M]+ 491.11455 221.7
[M]- 491.11565 221.7
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

No patent data available for this compound.