CID 16077463

2-naphthalenesulfonic acid, 5,5'-[4-[(3.beta.,5.alpha.)-cholestan-3-yloxy]-1-butenylidene]bis-

Structural Information

Molecular Formula
C51H66O7S2
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)OCCC=C(C5=CC=CC6=C5C=CC(=C6)S(=O)(=O)O)C7=CC=CC8=C7C=CC(=C8)S(=O)(=O)O)C)C
InChI
InChI=1S/C51H66O7S2/c1-33(2)10-6-11-34(3)47-23-24-48-46-20-17-37-32-38(25-27-50(37,4)49(46)26-28-51(47,48)5)58-29-9-16-45(43-14-7-12-35-30-39(59(52,53)54)18-21-41(35)43)44-15-8-13-36-31-40(60(55,56)57)19-22-42(36)44/h7-8,12-16,18-19,21-22,30-31,33-34,37-38,46-49H,6,9-11,17,20,23-29,32H2,1-5H3,(H,52,53,54)(H,55,56,57)/t34-,37+,38+,46+,47-,48+,49+,50+,51-/m1/s1
InChIKey
GZAIXMKCFYYWKF-KQGDSXGASA-N
Compound name
5-[4-[[(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]oxy]-1-(6-sulfonaphthalen-1-yl)but-1-enyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.425 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.43228 283.1
[M+Na]+ 877.41422 277.5
[M-H]- 853.41772 284.7
[M+NH4]+ 872.45882 282.3
[M+K]+ 893.38816 274.8
[M+H-H2O]+ 837.42226 274.0
[M+HCOO]- 899.42320 268.4
[M+CH3COO]- 913.43885 279.1
[M+Na-2H]- 875.39967 284.3
[M]+ 854.42445 284.0
[M]- 854.42555 284.0
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.