CID 481061

Cosalane deriv.

Structural Information

Molecular Formula
C47H64Cl2O6
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)CCC=C(C5=CC(=C(C(=C5)Cl)OC)C(=O)O)C6=CC(=C(C(=C6)Cl)OC)C(=O)O)C)C
InChI
InChI=1S/C47H64Cl2O6/c1-27(2)10-8-11-28(3)37-16-17-38-34-15-14-32-22-29(18-20-46(32,4)39(34)19-21-47(37,38)5)12-9-13-33(30-23-35(44(50)51)42(54-6)40(48)25-30)31-24-36(45(52)53)43(55-7)41(49)26-31/h13,23-29,32,34,37-39H,8-12,14-22H2,1-7H3,(H,50,51)(H,52,53)/t28-,29+,32+,34+,37-,38+,39+,46+,47-/m1/s1
InChIKey
CLPMSZPCAQVOFV-DZJYVVKNSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-4-[(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]but-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.408 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.41528 286.0
[M+Na]+ 817.39722 284.0
[M-H]- 793.40072 289.9
[M+NH4]+ 812.44182 288.8
[M+K]+ 833.37116 278.0
[M+H-H2O]+ 777.40526 278.9
[M+HCOO]- 839.40620 272.9
[M+CH3COO]- 853.42185 295.3
[M+Na-2H]- 815.38267 269.4
[M]+ 794.40745 287.8
[M]- 794.40855 287.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.