CID 163031274

(1r)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol

Structural Information

Molecular Formula
C40H52O
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C=CCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-22,24,26,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
InChIKey
HIEWDDDGAPECJM-VRIJQTGVSA-N
Compound name
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.4018 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.40908 241.0
[M+Na]+ 571.39102 246.1
[M-H]- 547.39452 242.1
[M+NH4]+ 566.43562 249.0
[M+K]+ 587.36496 231.5
[M+H-H2O]+ 531.39906 229.2
[M+HCOO]- 593.40000 244.8
[M+CH3COO]- 607.41565 254.2
[M+Na-2H]- 569.37647 227.7
[M]+ 548.40125 232.8
[M]- 548.40235 232.8
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.