CID 487641

5-[(5r)-1-(3-carboxy-5-chloro-4-methoxy-phenyl)-5-[(3r,5s,7r,10s,12s,13r,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-methoxy-benzoic acid

Structural Information

Molecular Formula
C41H52Cl2O9
SMILES
C[C@H](CCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)O)C2=CC(=C(C(=C2)Cl)OC)C(=O)O)[C@H]3CCC4[C@@]3([C@H](CC5C4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C
InChI
InChI=1S/C41H52Cl2O9/c1-20(28-9-10-29-35-30(19-34(46)41(28,29)3)40(2)12-11-24(44)17-23(40)18-33(35)45)7-6-8-25(21-13-26(38(47)48)36(51-4)31(42)15-21)22-14-27(39(49)50)37(52-5)32(43)16-22/h8,13-16,20,23-24,28-30,33-35,44-46H,6-7,9-12,17-19H2,1-5H3,(H,47,48)(H,49,50)/t20-,23+,24-,28-,29?,30?,33-,34+,35?,40+,41-/m1/s1
InChIKey
GVRNPLNDMWZTMO-VKDHYOEISA-N
Compound name
5-[(5R)-1-(3-carboxy-5-chloro-4-methoxyphenyl)-5-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.2988 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.30608 265.9
[M+Na]+ 781.28802 266.2
[M-H]- 757.29152 268.3
[M+NH4]+ 776.33262 268.8
[M+K]+ 797.26196 263.0
[M+H-H2O]+ 741.29606 261.9
[M+HCOO]- 803.29700 252.1
[M+CH3COO]- 817.31265 284.1
[M+Na-2H]- 779.27347 253.7
[M]+ 758.29825 267.6
[M]- 758.29935 267.6
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.