CID 163057386

3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,4s)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-methoxy-2,4,4-trimethylcyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C41H54O3
SMILES
CC1=C[C@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=CC2(C)C)OC)C)/C)/C)(C)C)O
InChI
InChI=1S/C41H54O3/c1-29(18-14-20-31(3)22-24-36-33(5)26-35(42)27-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-37-34(6)39(43)38(44-11)28-41(37,9)10/h12-26,28,35-36,42H,27H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+/t35-,36+/m1/s1
InChIKey
XZOKFDSILZVFJR-NWPPPLGPSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-methoxy-2,4,4-trimethylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.4073 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.41458 240.8
[M+Na]+ 617.39652 243.0
[M-H]- 593.40002 243.2
[M+NH4]+ 612.44112 248.1
[M+K]+ 633.37046 232.8
[M+H-H2O]+ 577.40456 235.0
[M+HCOO]- 639.40550 249.0
[M+CH3COO]- 653.42115 264.3
[M+Na-2H]- 615.38197 227.2
[M]+ 594.40675 241.3
[M]- 594.40785 241.3
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.