CID 454588

144790-65-8

Structural Information

Molecular Formula
C32H36N2O20S6
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCCCCCCCCC(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H36N2O20S6/c35-29(33-25-15-21(55(37,38)39)11-19-13-23(57(43,44)45)17-27(31(19)25)59(49,50)51)9-7-5-3-1-2-4-6-8-10-30(36)34-26-16-22(56(40,41)42)12-20-14-24(58(46,47)48)18-28(32(20)26)60(52,53)54/h11-18H,1-10H2,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
UIQXSPYYOLANST-UHFFFAOYSA-N
Compound name
8-[[12-oxo-12-[(3,6,8-trisulfonaphthalen-1-yl)amino]dodecanoyl]amino]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

960.01855 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.02583 241.8
[M+Na]+ 983.00777 255.4
[M-H]- 959.01127 247.7
[M+NH4]+ 978.05237 248.8
[M+K]+ 998.98171 240.6
[M+H-H2O]+ 943.01581 234.3
[M+HCOO]- 1005.0168 250.3
[M+CH3COO]- 1019.0324 253.4
[M+Na-2H]- 980.99322 262.3
[M]+ 960.01800 274.5
[M]- 960.01910 274.5
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.