CID 6475893

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

Structural Information

Molecular Formula
C64H78Cl2O12
SMILES
CC(C)CCCC(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)CC/C=C(/C5=CC(=C(C(=C5)C(=O)O)OC)CC6=CC(=C(C(=C6)Cl)OC)C(=O)O)\C7=CC(=C(C(=C7)C(=O)O)OC)C8=CC(=C(C(=C8)Cl)OC)C(=O)O)C)C
InChI
InChI=1S/C64H78Cl2O12/c1-34(2)12-10-13-35(3)50-18-19-51-44-17-16-42-25-36(20-22-63(42,4)52(44)21-23-64(50,51)5)14-11-15-43(39-29-45(56(76-7)48(31-39)61(71)72)40-32-49(62(73)74)58(78-9)54(66)33-40)38-28-41(55(75-6)47(30-38)60(69)70)24-37-26-46(59(67)68)57(77-8)53(65)27-37/h15,26-36,42,44,50-52H,10-14,16-25H2,1-9H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/b43-15-/t35?,36-,42-,44-,50+,51-,52-,63-,64+/m0/s1
InChIKey
ICCZFATYGDVGGM-WBKDQUEYSA-N
Compound name
5-[[3-carboxy-5-[(Z)-1-[3-carboxy-5-(3-carboxy-5-chloro-4-methoxyphenyl)-4-methoxyphenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(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]-2-methoxyphenyl]methyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1108.487 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.4943 296.0
[M+Na]+ 1131.4762 305.9
[M-H]- 1107.4797 303.1
[M+NH4]+ 1126.5208 301.7
[M+K]+ 1147.4502 290.7
[M+H-H2O]+ 1091.4843 278.9
[M+HCOO]- 1153.4852 302.3
[M+CH3COO]- 1167.5009 304.6
[M+Na-2H]- 1129.4617 323.5
[M]+ 1108.4865 328.8
[M]- 1108.4875 328.8
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.