CID 163110930

2-[(1r,2s,5r)-2-[(2s,6s,8as)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(1s)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]acetic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]([C@H]1CC[C@H]([C@]1(C)CC(=O)O)[C@@H]2CC=C3C[C@H](CC[C@@]3(C2=O)C)O)[C@H]4C[C@]4(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H48O4/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24(30(23,7)16-26(32)33)22-9-8-20-14-21(31)12-13-28(20,5)27(22)34/h8,17-19,21-25,31H,9-16H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23+,24-,25+,28-,29+,30+/m0/s1
InChIKey
LTMDGLQKPNSLNH-RUYULUPZSA-N
Compound name
2-[(1R,2S,5R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 206.9
[M+Na]+ 495.34448 209.9
[M-H]- 471.34798 212.9
[M+NH4]+ 490.38908 217.6
[M+K]+ 511.31842 207.0
[M+H-H2O]+ 455.35252 204.8
[M+HCOO]- 517.35346 210.9
[M+CH3COO]- 531.36911 240.0
[M+Na-2H]- 493.32993 198.5
[M]+ 472.35471 206.6
[M]- 472.35581 206.6
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.