CID 442023

Diterpenoid sp-ii

Structural Information

Molecular Formula
C20H32O4
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C(=O)O
InChI
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1
InChIKey
MRBLTWPEPGRXQN-INIPNLRTSA-N
Compound name
(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

6
Patents

336.23007 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 185.1
[M+Na]+ 359.21929 189.4
[M-H]- 335.22279 184.4
[M+NH4]+ 354.26389 209.0
[M+K]+ 375.19323 183.9
[M+H-H2O]+ 319.22733 180.3
[M+HCOO]- 381.22827 189.1
[M+CH3COO]- 395.24392 192.2
[M+Na-2H]- 357.20474 186.6
[M]+ 336.22952 178.3
[M]- 336.23062 178.3
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.