CID 489950

5-[3-[(3r,5s,10s,13r,17r)-17-[3,3-bis(3-carboxy-5-chloro-4-hydroxy-phenyl)allyl]-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-(3-carboxy-5-chloro-4-hydroxy-phenyl)prop-1-enyl]-3-chloro-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C53H52Cl4O12
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4CC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)CC=C(C7=CC(=C(C(=C7)Cl)O)C(=O)O)C8=CC(=C(C(=C8)Cl)O)C(=O)O
InChI
InChI=1S/C53H52Cl4O12/c1-52-14-12-39-33(38(52)10-6-29(52)4-8-32(27-18-36(50(66)67)46(60)42(56)22-27)28-19-37(51(68)69)47(61)43(57)23-28)9-5-30-15-24(11-13-53(30,39)2)3-7-31(25-16-34(48(62)63)44(58)40(54)20-25)26-17-35(49(64)65)45(59)41(55)21-26/h7-8,16-24,29-30,33,38-39,58-61H,3-6,9-15H2,1-2H3,(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t24-,29-,30-,33?,38?,39?,52+,53-/m0/s1
InChIKey
NUOYBITXTGVCQP-ANNGFGCZSA-N
Compound name
5-[3-[(3R,5S,10S,13R,17R)-17-[3,3-bis(3-carboxy-5-chloro-4-hydroxyphenyl)prop-2-enyl]-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-(3-carboxy-5-chloro-4-hydroxyphenyl)prop-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1020.2213 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.2286 249.0
[M+Na]+ 1043.2105 258.5
[M-H]- 1019.2140 254.7
[M+NH4]+ 1038.2551 254.5
[M+K]+ 1059.1845 248.0
[M+H-H2O]+ 1003.2186 234.4
[M+HCOO]- 1065.2195 256.1
[M+CH3COO]- 1079.2352 259.3
[M+Na-2H]- 1041.1960 276.1
[M]+ 1020.2208 276.9
[M]- 1020.2218 276.9
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.