CID 391981

Nsc691703

Structural Information

Molecular Formula
C38H42N4O24S4
SMILES
C1=C(C=C(C(=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=C(C(=CC(=C2)S(=O)(=O)O)O)O)C(=O)C3=C(C(=CC(=C3)S(=O)(=O)O)O)O)C(=O)C4=C(C(=CC(=C4)S(=O)(=O)O)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C38H42N4O24S4/c43-27-15-19(67(55,56)57)11-23(31(27)47)35(51)39-5-3-9-41(37(53)25-13-21(69(61,62)63)17-29(45)33(25)49)7-1-2-8-42(38(54)26-14-22(70(64,65)66)18-30(46)34(26)50)10-4-6-40-36(52)24-12-20(68(58,59)60)16-28(44)32(24)48/h11-18,43-50H,1-10H2,(H,39,51)(H,40,52)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
IVQTZAYZNMLEIO-UHFFFAOYSA-N
Compound name
3-[3-[(2,3-dihydroxy-5-sulfobenzoyl)-[4-[(2,3-dihydroxy-5-sulfobenzoyl)-[3-[(2,3-dihydroxy-5-sulfobenzoyl)amino]propyl]amino]butyl]amino]propylcarbamoyl]-4,5-dihydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1066.1072 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.1145 285.3
[M+Na]+ 1089.0964 294.5
[M-H]- 1065.0999 294.0
[M+NH4]+ 1084.1410 291.3
[M+K]+ 1105.0704 282.0
[M+H-H2O]+ 1049.1045 272.0
[M+HCOO]- 1111.1054 291.6
[M+CH3COO]- 1125.1211 293.8
[M+Na-2H]- 1087.0819 314.7
[M]+ 1066.1067 316.6
[M]- 1066.1077 316.6
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.