CID 16077452

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

Structural Information

Molecular Formula
C41H58O6S2
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(=CC=C5)S(=O)(=O)O)C6=CC(=CC=C6)S(=O)(=O)O)C)C
InChI
InChI=1S/C41H58O6S2/c1-27(2)9-6-10-28(3)37-17-18-38-35-16-15-32-23-29(19-21-40(32,4)39(35)20-22-41(37,38)5)24-36(30-11-7-13-33(25-30)48(42,43)44)31-12-8-14-34(26-31)49(45,46)47/h7-8,11-14,24-29,32,35,37-39H,6,9-10,15-23H2,1-5H3,(H,42,43,44)(H,45,46,47)/t28-,29+,32+,35+,37-,38+,39+,40+,41-/m1/s1
InChIKey
AHNNAQSBYDOXDX-LGDCRVBVSA-N
Compound name
3-[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-(3-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.3675 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.37478 259.5
[M+Na]+ 733.35672 255.5
[M-H]- 709.36022 261.3
[M+NH4]+ 728.40132 263.7
[M+K]+ 749.33066 251.3
[M+H-H2O]+ 693.36476 253.9
[M+HCOO]- 755.36570 247.5
[M+CH3COO]- 769.38135 272.9
[M+Na-2H]- 731.34217 258.0
[M]+ 710.36695 257.5
[M]- 710.36805 257.5
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.