CID 135854028

94158-18-6

Structural Information

Molecular Formula
C46H58N4O8S2
SMILES
CCCCCCCCCCCCCCCCCCN(C)C1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=NC4=CC5=C(C=C4)C=C(C=C5)S(=O)(=O)O)O
InChI
InChI=1S/C46H58N4O8S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-50(2)44-28-27-38(60(56,57)58)32-43(44)47-46(52)41-33-42(39-21-18-19-22-40(39)45(41)51)49-48-36-25-23-35-31-37(59(53,54)55)26-24-34(35)30-36/h18-19,21-28,30-33,51H,3-17,20,29H2,1-2H3,(H,47,52)(H,53,54,55)(H,56,57,58)
InChIKey
LXIMMZQAVCHWQQ-UHFFFAOYSA-N
Compound name
6-[[4-hydroxy-3-[[2-[methyl(octadecyl)amino]-5-sulfophenyl]carbamoyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.3696 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.376876 294.5
[M+Na]+ 881.358818 289.8
[M-H]- 857.362324 299.4
[M+NH4]+ 876.403423 285.9
[M+K]+ 897.332758 285.6
[M+H-H2O]+ 841.366860 280.8
[M+HCOO]- 903.367801 299.6
[M+CH3COO]- 917.383451 312.4
[M+Na-2H]- 879.344266 299.9
[M]+ 858.36905142 305.7
[M]- 858.37014858 305.7
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.