CID 499241

Nsc666465

Structural Information

Molecular Formula
C26H24O12P2S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)P(CCP(C2=CC(=CC=C2)S(=O)(=O)O)C3=CC(=CC=C3)S(=O)(=O)O)C4=CC(=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C26H24O12P2S4/c27-41(28,29)23-9-1-5-19(15-23)39(20-6-2-10-24(16-20)42(30,31)32)13-14-40(21-7-3-11-25(17-21)43(33,34)35)22-8-4-12-26(18-22)44(36,37)38/h1-12,15-18H,13-14H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
RYELEVZYGFIZKF-UHFFFAOYSA-N
Compound name
3-[2-bis(3-sulfophenyl)phosphanylethyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

717.9626 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.96988 229.4
[M+Na]+ 740.95182 225.7
[M-H]- 716.95532 228.7
[M+NH4]+ 735.99642 222.8
[M+K]+ 756.92576 221.0
[M+H-H2O]+ 700.95986 214.8
[M+HCOO]- 762.96080 233.7
[M+CH3COO]- 776.97645 256.4
[M+Na-2H]- 738.93727 239.7
[M]+ 717.96205 226.2
[M]- 717.96315 226.2
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.