CID 11067245

Stellettic acid a

Structural Information

Molecular Formula
C20H34O3
SMILES
CC(CCCCCC#CCC[C@@H](C(=O)O)OC)CCCCC=C
InChI
InChI=1S/C20H34O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,18-19H,1,5-8,10,12-17H2,2-3H3,(H,21,22)/t18?,19-/m0/s1
InChIKey
QVPPXGQQEKCQFT-GGYWPGCISA-N
Compound name
(2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.2508 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 181.1
[M+Na]+ 345.24002 185.2
[M-H]- 321.24352 177.8
[M+NH4]+ 340.28462 193.3
[M+K]+ 361.21396 181.2
[M+H-H2O]+ 305.24806 168.9
[M+HCOO]- 367.24900 192.4
[M+CH3COO]- 381.26465 215.1
[M+Na-2H]- 343.22547 177.1
[M]+ 322.25025 180.3
[M]- 322.25135 180.3
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.