CID 162928340

(4r,10ar)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2h-phenanthrene-4-carboxylic acid

Structural Information

Molecular Formula
C21H30O4
SMILES
CC(C)C1=C(C(=C2C3[C@@H](CCC([C@@H]3CCC2=C1)(C)C)C(=O)O)OC)O
InChI
InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)19(25-5)18(14)22)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24)/t13-,15-,17?/m1/s1
InChIKey
NNMDIMWITXQKTK-KQSHLBLPSA-N
Compound name
(4R,10aR)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 183.0
[M+Na]+ 369.20364 188.7
[M-H]- 345.20714 184.8
[M+NH4]+ 364.24824 199.5
[M+K]+ 385.17758 185.1
[M+H-H2O]+ 329.21168 177.3
[M+HCOO]- 391.21262 192.7
[M+CH3COO]- 405.22827 215.4
[M+Na-2H]- 367.18909 181.4
[M]+ 346.21387 181.7
[M]- 346.21497 181.7
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.