CID 16077457

2-naphthalenesulfonic acid, 5,5'-[4-[(3.beta.,5.alpha.)-cholestan-3-yl]butylidene]bis-

Structural Information

Molecular Formula
C51H68O6S2
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)CCCC(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/C51H68O6S2/c1-33(2)10-6-11-34(3)47-24-25-48-46-21-18-38-30-35(26-28-50(38,4)49(46)27-29-51(47,48)5)12-7-15-45(43-16-8-13-36-31-39(58(52,53)54)19-22-41(36)43)44-17-9-14-37-32-40(59(55,56)57)20-23-42(37)44/h8-9,13-14,16-17,19-20,22-23,31-35,38,45-49H,6-7,10-12,15,18,21,24-30H2,1-5H3,(H,52,53,54)(H,55,56,57)/t34-,35+,38+,46+,47-,48+,49+,50+,51-/m1/s1
InChIKey
URYRATWYONPSOI-OKBAEHELSA-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]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.44574 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.45302 281.2
[M+Na]+ 863.43496 275.9
[M-H]- 839.43846 282.9
[M+NH4]+ 858.47956 281.2
[M+K]+ 879.40890 272.5
[M+H-H2O]+ 823.44300 272.0
[M+HCOO]- 885.44394 266.2
[M+CH3COO]- 899.45959 277.4
[M+Na-2H]- 861.42041 281.4
[M]+ 840.44519 281.5
[M]- 840.44629 281.5
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.