CID 16077460

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

Structural Information

Molecular Formula
C41H44O7S2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)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/C41H44O7S2/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/h3-8,10-11,13-14,22-25,28,35,37-38H,9,12,15-21H2,1-2H3,(H,43,44,45)(H,46,47,48)/t25-,28-,35-,37-,38-,40-,41-/m0/s1
InChIKey
YHHIEZJRZIJPTM-RGFDBSKOSA-N
Compound name
5-[2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[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

712.25287 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.26015 255.2
[M+Na]+ 735.24209 256.0
[M-H]- 711.24559 259.8
[M+NH4]+ 730.28669 260.7
[M+K]+ 751.21603 251.7
[M+H-H2O]+ 695.25013 246.5
[M+HCOO]- 757.25107 246.1
[M+CH3COO]- 771.26672 255.5
[M+Na-2H]- 733.22754 260.5
[M]+ 712.25232 254.4
[M]- 712.25342 254.4
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.