CID 164946955

Bdpsb

Structural Information

Molecular Formula
C36H28N6O8S2
SMILES
C1C(C(=O)N(C1=O)C2=CC=C(C=C2)N=NC3=CC=CC=C3)SC(C(C(=O)O)SC4CC(=O)N(C4=O)C5=CC=C(C=C5)N=NC6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C36H28N6O8S2/c43-29-19-27(33(45)41(29)25-15-11-23(12-16-25)39-37-21-7-3-1-4-8-21)51-31(35(47)48)32(36(49)50)52-28-20-30(44)42(34(28)46)26-17-13-24(14-18-26)40-38-22-9-5-2-6-10-22/h1-18,27-28,31-32H,19-20H2,(H,47,48)(H,49,50)
InChIKey
NCTJEMOMCNNJEI-UHFFFAOYSA-N
Compound name
2,3-bis[[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.141 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.14828 261.5
[M+Na]+ 759.13022 260.7
[M-H]- 735.13372 278.3
[M+NH4]+ 754.17482 257.8
[M+K]+ 775.10416 257.9
[M+H-H2O]+ 719.13826 251.5
[M+HCOO]- 781.13920 272.3
[M+CH3COO]- 795.15485 290.6
[M+Na-2H]- 757.11567 257.9
[M]+ 736.14045 265.4
[M]- 736.14155 265.4
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

No patent data available for this compound.