CID 454578

144790-56-7

Structural Information

Molecular Formula
C20H25NO10S2
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCCCCCCC(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C20H25NO10S2/c22-17-12-15(33(29,30)31)10-13-9-14(32(26,27)28)11-16(20(13)17)21-18(23)7-5-3-1-2-4-6-8-19(24)25/h9-12,22H,1-8H2,(H,21,23)(H,24,25)(H,26,27,28)(H,29,30,31)
InChIKey
XEGNAKUUGFDEDS-UHFFFAOYSA-N
Compound name
10-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.09198 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.09926 206.8
[M+Na]+ 526.08120 208.2
[M-H]- 502.08470 203.2
[M+NH4]+ 521.12580 210.6
[M+K]+ 542.05514 203.5
[M+H-H2O]+ 486.08924 200.0
[M+HCOO]- 548.09018 209.1
[M+CH3COO]- 562.10583 230.2
[M+Na-2H]- 524.06665 209.8
[M]+ 503.09143 213.0
[M]- 503.09253 213.0
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.