CID 176472658

2-[carboxy(hydroxy)methyl]-2,4b,6-trimethyl-7-oxo-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1h-phenanthrene-1-carboxylic acid

Structural Information

Molecular Formula
C20H30O6
SMILES
CC1CC2(C(CCC3C2CCC(C3C(=O)O)(C)C(C(=O)O)O)CC1=O)C
InChI
InChI=1S/C20H30O6/c1-10-9-20(3)11(8-14(10)21)4-5-12-13(20)6-7-19(2,15(12)17(23)24)16(22)18(25)26/h10-13,15-16,22H,4-9H2,1-3H3,(H,23,24)(H,25,26)
InChIKey
YSDKBVOLQYOSDQ-UHFFFAOYSA-N
Compound name
2-[carboxy(hydroxy)methyl]-2,4b,6-trimethyl-7-oxo-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.20422 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.211496 184.4
[M+Na]+ 389.193438 187.4
[M-H]- 365.196944 183.5
[M+NH4]+ 384.238043 200.4
[M+K]+ 405.167378 184.8
[M+H-H2O]+ 349.201480 180.4
[M+HCOO]- 411.202421 188.1
[M+CH3COO]- 425.218071 214.2
[M+Na-2H]- 387.178886 181.7
[M]+ 366.20367142 178.0
[M]- 366.20476858 178.0
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.