CID 16077456

2-naphthalenesulfonic acid, 8,8'-[4-[(3.beta.,5.alpha.)-cholestan-3-yl]-1-butenylidene]bis-

Structural Information

Molecular Formula
C51H66O6S2
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)CCC=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/C51H66O6S2/c1-33(2)10-6-11-34(3)47-24-25-48-44-23-20-38-30-35(26-28-50(38,4)49(44)27-29-51(47,48)5)12-7-15-41(42-16-8-13-36-18-21-39(31-45(36)42)58(52,53)54)43-17-9-14-37-19-22-40(32-46(37)43)59(55,56)57/h8-9,13-19,21-22,31-35,38,44,47-49H,6-7,10-12,20,23-30H2,1-5H3,(H,52,53,54)(H,55,56,57)/t34-,35+,38+,44+,47-,48+,49+,50+,51-/m1/s1
InChIKey
FBPCGCRKUWTICC-MGJNHPLDSA-N
Compound name
8-[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-(7-sulfonaphthalen-1-yl)but-1-enyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.43005 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43733 281.3
[M+Na]+ 861.41927 276.4
[M-H]- 837.42277 283.1
[M+NH4]+ 856.46387 281.4
[M+K]+ 877.39321 272.5
[M+H-H2O]+ 821.42731 272.2
[M+HCOO]- 883.42825 266.5
[M+CH3COO]- 897.44390 277.6
[M+Na-2H]- 859.40472 281.5
[M]+ 838.42950 281.0
[M]- 838.43060 281.0
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.