CID 16077462

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

Structural Information

Molecular Formula
C44H50O7S2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OCC=C)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/C44H50O7S2/c1-4-23-51-42-18-17-40-38-14-11-31-24-28(19-21-43(31,2)41(38)20-22-44(40,42)3)25-39(36-9-5-7-29-26-32(52(45,46)47)12-15-34(29)36)37-10-6-8-30-27-33(53(48,49)50)13-16-35(30)37/h4-10,12-13,15-16,25-28,31,38,40-42H,1,11,14,17-24H2,2-3H3,(H,45,46,47)(H,48,49,50)/t28-,31-,38-,40-,41-,42-,43-,44-/m0/s1
InChIKey
VUUFRVZCPZFAIH-ZPQFSWPDSA-N
Compound name
5-[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-prop-2-enoxy-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

754.2998 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.30708 265.0
[M+Na]+ 777.28902 264.3
[M-H]- 753.29252 268.8
[M+NH4]+ 772.33362 268.7
[M+K]+ 793.26296 259.7
[M+H-H2O]+ 737.29706 255.8
[M+HCOO]- 799.29800 254.9
[M+CH3COO]- 813.31365 264.1
[M+Na-2H]- 775.27447 269.3
[M]+ 754.29925 264.8
[M]- 754.30035 264.8
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.