CID 16077455

2-naphthalenesulfonic acid, 8,8'-[2-[(3beta,5alpha)-cholestan-3-yl]ethenylidene]bis-

Structural Information

Molecular Formula
C49H62O6S2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)C=C(C5=CC=CC6=C5C=C(C=C6)S(=O)(=O)O)C7=CC=CC8=C7C=C(C=C8)S(=O)(=O)O)C)C
InChI
InChI=1S/C49H62O6S2/c1-31(2)9-6-10-32(3)45-21-22-46-41-20-17-36-27-33(23-25-48(36,4)47(41)24-26-49(45,46)5)28-44(39-13-7-11-34-15-18-37(29-42(34)39)56(50,51)52)40-14-8-12-35-16-19-38(30-43(35)40)57(53,54)55/h7-8,11-16,18-19,28-33,36,41,45-47H,6,9-10,17,20-27H2,1-5H3,(H,50,51,52)(H,53,54,55)/t32-,33+,36+,41+,45-,46+,47+,48+,49-/m1/s1
InChIKey
IEKTZCVIVXDGBQ-CYISNMFYSA-N
Compound name
8-[2-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-(7-sulfonaphthalen-1-yl)ethenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.3988 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.40608 275.0
[M+Na]+ 833.38802 271.0
[M-H]- 809.39152 277.3
[M+NH4]+ 828.43262 276.3
[M+K]+ 849.36196 267.3
[M+H-H2O]+ 793.39606 266.2
[M+HCOO]- 855.39700 260.9
[M+CH3COO]- 869.41265 272.1
[M+Na-2H]- 831.37347 275.9
[M]+ 810.39825 274.3
[M]- 810.39935 274.3
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.