CID 16077451

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

Structural Information

Molecular Formula
C43H62O6S2
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=C(C=C5)S(=O)(=O)O)C6=CC=C(C=C6)S(=O)(=O)O)C)C
InChI
InChI=1S/C43H62O6S2/c1-29(2)8-6-9-30(3)39-22-23-40-38-21-16-34-28-31(24-26-42(34,4)41(38)25-27-43(39,40)5)10-7-11-37(32-12-17-35(18-13-32)50(44,45)46)33-14-19-36(20-15-33)51(47,48)49/h11-15,17-20,29-31,34,38-41H,6-10,16,21-28H2,1-5H3,(H,44,45,46)(H,47,48,49)/t30-,31+,34+,38+,39-,40+,41+,42+,43-/m1/s1
InChIKey
ZNDATZURHWOYKT-PTALKXBDSA-N
Compound name
4-[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-(4-sulfophenyl)but-1-enyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.3988 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.40608 266.2
[M+Na]+ 761.38802 261.3
[M-H]- 737.39152 267.5
[M+NH4]+ 756.43262 269.3
[M+K]+ 777.36196 256.9
[M+H-H2O]+ 721.39606 260.4
[M+HCOO]- 783.39700 253.6
[M+CH3COO]- 797.41265 278.1
[M+Na-2H]- 759.37347 264.1
[M]+ 738.39825 264.7
[M]- 738.39935 264.7
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.