CID 11405733

(1s,4s,5s,9r,10r,11s,13s)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Structural Information

Molecular Formula
C22H32O4
SMILES
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CCC[C@]([C@H]4CC3)(C)C(=O)O)C)CC2=C
InChI
InChI=1S/C22H32O4/c1-13-11-22-9-6-17-20(3,7-5-8-21(17,4)19(24)25)18(22)16(26-14(2)23)10-15(13)12-22/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20-,21+,22-/m1/s1
InChIKey
HTEVPTMQVRGNSS-LGOXWGFVSA-N
Compound name
(1S,4S,5S,9R,10R,11S,13S)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.23007 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 188.6
[M+Na]+ 383.21929 192.5
[M-H]- 359.22279 190.2
[M+NH4]+ 378.26389 211.0
[M+K]+ 399.19323 187.7
[M+H-H2O]+ 343.22733 183.5
[M+HCOO]- 405.22827 194.2
[M+CH3COO]- 419.24392 215.7
[M+Na-2H]- 381.20474 187.2
[M]+ 360.22952 183.3
[M]- 360.23062 183.3
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.