CID 510089

3-[[(1s,4ar)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxo-propanoic acid

Structural Information

Molecular Formula
C23H32O4
SMILES
CC(C)C1=CC2=C(C=C1)[C@@]3(CCC[C@](C3CC2)(C)COC(=O)CC(=O)O)C
InChI
InChI=1S/C23H32O4/c1-15(2)16-6-8-18-17(12-16)7-9-19-22(3,10-5-11-23(18,19)4)14-27-21(26)13-20(24)25/h6,8,12,15,19H,5,7,9-11,13-14H2,1-4H3,(H,24,25)/t19?,22-,23+/m1/s1
InChIKey
CTEBYFKLDQEMJB-XDQLBQEWSA-N
Compound name
3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.23007 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 191.8
[M+Na]+ 395.21929 195.5
[M-H]- 371.22279 193.8
[M+NH4]+ 390.26389 208.9
[M+K]+ 411.19323 192.2
[M+H-H2O]+ 355.22733 185.3
[M+HCOO]- 417.22827 201.6
[M+CH3COO]- 431.24392 218.7
[M+Na-2H]- 393.20474 191.3
[M]+ 372.22952 190.6
[M]- 372.23062 190.6
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.