CID 16077459

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

Structural Information

Molecular Formula
C41H46O6S2
SMILES
C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC2)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/C41H46O6S2/c1-40-19-5-10-38(40)36-14-11-29-22-26(17-21-41(29,2)39(36)18-20-40)23-37(34-8-3-6-27-24-30(48(42,43)44)12-15-32(27)34)35-9-4-7-28-25-31(49(45,46)47)13-16-33(28)35/h3-4,6-9,12-13,15-16,23-26,29,36,38-39H,5,10-11,14,17-22H2,1-2H3,(H,42,43,44)(H,45,46,47)/t26-,29-,36-,38-,39-,40-,41-/m0/s1
InChIKey
WOLMSEBXGFMHAO-AYNKULFLSA-N
Compound name
5-[2-[(3S,5S,8S,9S,10S,13S,14S)-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

698.27356 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.28084 252.9
[M+Na]+ 721.26278 253.6
[M-H]- 697.26628 257.4
[M+NH4]+ 716.30738 259.1
[M+K]+ 737.23672 248.5
[M+H-H2O]+ 681.27082 244.0
[M+HCOO]- 743.27176 243.8
[M+CH3COO]- 757.28741 253.3
[M+Na-2H]- 719.24823 257.8
[M]+ 698.27301 251.1
[M]- 698.27411 251.1
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.