CID 487642

5-[(5r)-1-(3-carboxy-5-chloro-4-hydroxy-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-hydroxy-benzoic acid

Structural Information

Molecular Formula
C39H48Cl2O9
SMILES
C[C@H](CCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)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/C39H48Cl2O9/c1-18(26-7-8-27-33-28(17-32(44)39(26,27)3)38(2)10-9-22(42)15-21(38)16-31(33)43)5-4-6-23(19-11-24(36(47)48)34(45)29(40)13-19)20-12-25(37(49)50)35(46)30(41)14-20/h6,11-14,18,21-22,26-28,31-33,42-46H,4-5,7-10,15-17H2,1-3H3,(H,47,48)(H,49,50)/t18-,21+,22-,26-,27?,28?,31-,32+,33?,38+,39-/m1/s1
InChIKey
MLJQDAQOLCARAK-OJUOBODWSA-N
Compound name
5-[(5R)-1-(3-carboxy-5-chloro-4-hydroxyphenyl)-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-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.2675 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.27478 257.7
[M+Na]+ 753.25672 258.3
[M-H]- 729.26022 258.3
[M+NH4]+ 748.30132 260.7
[M+K]+ 769.23066 254.5
[M+H-H2O]+ 713.26476 255.1
[M+HCOO]- 775.26570 242.0
[M+CH3COO]- 789.28135 276.3
[M+Na-2H]- 751.24217 254.3
[M]+ 730.26695 256.1
[M]- 730.26805 256.1
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.