CID 388381

Nsc683271

Structural Information

Molecular Formula
C27H29N3O13S3
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)O)N)S(=O)(=O)O
InChI
InChI=1S/C27H29N3O13S3/c28-22(13-16-1-7-19(8-2-16)44(35,36)37)25(31)29-23(14-17-3-9-20(10-4-17)45(38,39)40)26(32)30-24(27(33)34)15-18-5-11-21(12-6-18)46(41,42)43/h1-12,22-24H,13-15,28H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
WTIKHOLQIUAKRW-UHFFFAOYSA-N
Compound name
2-[[2-[[2-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

1
Patents

699.08624 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.09352 229.1
[M+Na]+ 722.07546 238.6
[M-H]- 698.07896 234.0
[M+NH4]+ 717.12006 234.9
[M+K]+ 738.04940 226.8
[M+H-H2O]+ 682.08350 212.8
[M+HCOO]- 744.08444 236.6
[M+CH3COO]- 758.10009 265.9
[M+Na-2H]- 720.06091 255.1
[M]+ 699.08569 267.1
[M]- 699.08679 267.1
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.