CID 388383

Nsc683272

Structural Information

Molecular Formula
C36H38N4O17S4
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)NC(CC3=CC=C(C=C3)S(=O)(=O)O)C(=O)NC(CC4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C36H38N4O17S4/c37-29(17-21-1-9-25(10-2-21)58(46,47)48)33(41)38-30(18-22-3-11-26(12-4-22)59(49,50)51)34(42)39-31(19-23-5-13-27(14-6-23)60(52,53)54)35(43)40-32(36(44)45)20-24-7-15-28(16-8-24)61(55,56)57/h1-16,29-32H,17-20,37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
GFUQZQDJZLKNND-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-amino-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.11145 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.11873 257.0
[M+Na]+ 949.10067 267.0
[M-H]- 925.10417 265.5
[M+NH4]+ 944.14527 263.9
[M+K]+ 965.07461 254.3
[M+H-H2O]+ 909.10871 240.6
[M+HCOO]- 971.10965 264.8
[M+CH3COO]- 985.12530 267.7
[M+Na-2H]- 947.08612 286.1
[M]+ 926.11090 300.9
[M]- 926.11200 300.9
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.