CID 16077461

2-naphthalenesulfonic acid, 5,5'-[2-[(3.beta.,5.alpha.,17.beta.)-17-hydroxyandrostan-3-yl]ethenylidene]bis-

Structural Information

Molecular Formula
C41H46O7S2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C=C(C5=CC=CC6=C5C=CC(=C6)S(=O)(=O)O)C7=CC=CC8=C7C=CC(=C8)S(=O)(=O)O
InChI
InChI=1S/C41H46O7S2/c1-40-19-17-25(21-28(40)9-12-35-37-15-16-39(42)41(37,2)20-18-38(35)40)22-36(33-7-3-5-26-23-29(49(43,44)45)10-13-31(26)33)34-8-4-6-27-24-30(50(46,47)48)11-14-32(27)34/h3-8,10-11,13-14,22-25,28,35,37-39,42H,9,12,15-21H2,1-2H3,(H,43,44,45)(H,46,47,48)/t25-,28-,35-,37-,38-,39-,40-,41-/m0/s1
InChIKey
DXJNAPCAKMPMMA-RZPUDCHJSA-N
Compound name
5-[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-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)ethenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.2685 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.27578 253.2
[M+Na]+ 737.25772 253.4
[M-H]- 713.26122 256.5
[M+NH4]+ 732.30232 258.1
[M+K]+ 753.23166 249.2
[M+H-H2O]+ 697.26576 245.1
[M+HCOO]- 759.26670 242.7
[M+CH3COO]- 773.28235 253.1
[M+Na-2H]- 735.24317 258.7
[M]+ 714.26795 251.8
[M]- 714.26905 251.8
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.