CID 489951

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

Structural Information

Molecular Formula
C55H56Cl4O12
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)CCC=C(C7=CC(=C(C(=C7)Cl)O)C(=O)O)C8=CC(=C(C(=C8)Cl)O)C(=O)O
InChI
InChI=1S/C55H56Cl4O12/c1-54-16-14-41-35(40(54)12-10-31(54)6-4-8-34(29-20-38(52(68)69)48(62)44(58)24-29)30-21-39(53(70)71)49(63)45(59)25-30)11-9-32-17-26(13-15-55(32,41)2)5-3-7-33(27-18-36(50(64)65)46(60)42(56)22-27)28-19-37(51(66)67)47(61)43(57)23-28/h7-8,18-26,31-32,35,40-41,60-63H,3-6,9-17H2,1-2H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t26-,31-,32-,35?,40?,41?,54+,55-/m0/s1
InChIKey
OAFFZBNOQCZTOU-AUVOUVBNSA-N
Compound name
5-[4-[(3S,5S,10S,13R,17S)-17-[4,4-bis(3-carboxy-5-chloro-4-hydroxyphenyl)but-3-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)but-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1048.2526 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.2599 253.4
[M+Na]+ 1071.2418 263.0
[M-H]- 1047.2453 259.1
[M+NH4]+ 1066.2864 258.9
[M+K]+ 1087.2158 252.2
[M+H-H2O]+ 1031.2499 238.7
[M+HCOO]- 1093.2508 260.4
[M+CH3COO]- 1107.2665 263.5
[M+Na-2H]- 1069.2273 280.7
[M]+ 1048.2521 281.4
[M]- 1048.2531 281.4
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.