CID 454579

144790-57-8

Structural Information

Molecular Formula
C30H32N2O16S4
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCCCCCCC(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C30H32N2O16S4/c33-25-15-21(51(43,44)45)11-17-9-19(49(37,38)39)13-23(29(17)25)31-27(35)7-5-3-1-2-4-6-8-28(36)32-24-14-20(50(40,41)42)10-18-12-22(52(46,47)48)16-26(34)30(18)24/h9-16,33-34H,1-8H2,(H,31,35)(H,32,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
PMWGUADUDDZGSJ-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[10-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-10-oxodecanoyl]amino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

804.0635 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.07078 243.6
[M+Na]+ 827.05272 256.1
[M-H]- 803.05622 247.5
[M+NH4]+ 822.09732 249.7
[M+K]+ 843.02666 242.1
[M+H-H2O]+ 787.06076 232.3
[M+HCOO]- 849.06170 251.3
[M+CH3COO]- 863.07735 277.7
[M+Na-2H]- 825.03817 264.1
[M]+ 804.06295 276.0
[M]- 804.06405 276.0
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.