CID 162941476

(1r,2e,4s,7e,11e)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol

Structural Information

Molecular Formula
C20H34O3
SMILES
C/C/1=C\CC[C@@](/C=C/[C@@](CC/C(=C/CC1)/C)(C(C)(C)O)O)(C)O
InChI
InChI=1S/C20H34O3/c1-16-8-6-9-17(2)11-13-20(23,18(3,4)21)15-14-19(5,22)12-7-10-16/h9-10,14-15,21-23H,6-8,11-13H2,1-5H3/b15-14+,16-10+,17-9+/t19-,20+/m1/s1
InChIKey
DDUWQTPSMMTVDA-XNALIPRVSA-N
Compound name
(1R,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2508 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 179.5
[M+Na]+ 345.24002 184.5
[M-H]- 321.24352 177.7
[M+NH4]+ 340.28462 193.5
[M+K]+ 361.21396 181.8
[M+H-H2O]+ 305.24806 179.3
[M+HCOO]- 367.24900 191.4
[M+CH3COO]- 381.26465 196.1
[M+Na-2H]- 343.22547 180.5
[M]+ 322.25025 173.0
[M]- 322.25135 173.0
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.