CID 5276615

O-mpa

Structural Information

Molecular Formula
C21H30O3
SMILES
CC(C)C1=C(C=C2C(=C1)CCC3[C@@]2(CCCC3(C)C)C(=O)O)OC
InChI
InChI=1S/C21H30O3/c1-13(2)15-11-14-7-8-18-20(3,4)9-6-10-21(18,19(22)23)16(14)12-17(15)24-5/h11-13,18H,6-10H2,1-5H3,(H,22,23)/t18?,21-/m0/s1
InChIKey
JIBLKUQZATYEIK-ZYZRXSCRSA-N
Compound name
(4aR)-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 180.3
[M+Na]+ 353.20870 186.0
[M-H]- 329.21220 183.3
[M+NH4]+ 348.25330 199.8
[M+K]+ 369.18264 182.5
[M+H-H2O]+ 313.21674 174.3
[M+HCOO]- 375.21768 191.5
[M+CH3COO]- 389.23333 212.5
[M+Na-2H]- 351.19415 181.3
[M]+ 330.21893 178.9
[M]- 330.22003 178.9
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.