CID 171117853

16-hydroxy-18-acetoxykolavenic acid lactone

Structural Information

Molecular Formula
C22H32O4
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2COC(=O)C)C
InChI
InChI=1S/C22H32O4/c1-15-8-10-22(4)18(14-25-16(2)23)6-5-7-19(22)21(15,3)11-9-17-12-20(24)26-13-17/h6,12,15,19H,5,7-11,13-14H2,1-4H3/t15-,19-,21+,22+/m1/s1
InChIKey
QUJHCTSOJZCQJR-VVBCARDSSA-N
Compound name
[(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.23007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 187.2
[M+Na]+ 383.21929 192.5
[M-H]- 359.22279 194.3
[M+NH4]+ 378.26389 205.5
[M+K]+ 399.19323 190.1
[M+H-H2O]+ 343.22733 181.3
[M+HCOO]- 405.22827 201.3
[M+CH3COO]- 419.24392 216.1
[M+Na-2H]- 381.20474 186.4
[M]+ 360.22952 188.0
[M]- 360.23062 188.0
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.