CID 21118383

55465-22-0

Structural Information

Molecular Formula
C28H40O4
SMILES
CC(C)C1CC[C@H]2C(C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C4=CC=CC=C4C(=O)O)C
InChI
InChI=1S/C28H40O4/c1-18(2)19-10-12-23-20(16-19)11-13-24-27(3,14-7-15-28(23,24)4)17-32-26(31)22-9-6-5-8-21(22)25(29)30/h5-6,8-9,18-20,23-24H,7,10-17H2,1-4H3,(H,29,30)/t19?,20?,23-,24-,27-,28+/m0/s1
InChIKey
CSBQZRQCOMPKFB-YJEXKUNUSA-N
Compound name
2-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.29266 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.29994 211.0
[M+Na]+ 463.28188 211.5
[M-H]- 439.28538 214.7
[M+NH4]+ 458.32648 224.6
[M+K]+ 479.25582 207.5
[M+H-H2O]+ 423.28992 202.5
[M+HCOO]- 485.29086 215.8
[M+CH3COO]- 499.30651 232.0
[M+Na-2H]- 461.26733 206.6
[M]+ 440.29211 204.8
[M]- 440.29321 204.8
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.