CID 454577

4ohcobutamide-5oh-naphth-2,7diso3h

Structural Information

Molecular Formula
C15H15NO10S2
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCC(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C15H15NO10S2/c17-12-7-10(28(24,25)26)5-8-4-9(27(21,22)23)6-11(15(8)12)16-13(18)2-1-3-14(19)20/h4-7,17H,1-3H2,(H,16,18)(H,19,20)(H,21,22,23)(H,24,25,26)
InChIKey
VTABPPRWKFVMRW-UHFFFAOYSA-N
Compound name
5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.01373 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.02101 187.1
[M+Na]+ 456.00295 191.0
[M-H]- 432.00645 184.6
[M+NH4]+ 451.04755 193.8
[M+K]+ 471.97689 186.9
[M+H-H2O]+ 416.01099 181.2
[M+HCOO]- 478.01193 191.0
[M+CH3COO]- 492.02758 216.1
[M+Na-2H]- 453.98840 191.9
[M]+ 433.01318 191.8
[M]- 433.01428 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.