CID 101289802

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

Structural Information

Molecular Formula
C40H54O
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=C/[C@H]2C(=CCCC2(C)C)C)/C)/C
InChI
InChI=1S/C40H54O/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/h11-14,16-23,25,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1
InChIKey
UNFSUWGHNYXWHO-SEHWBYMQSA-N
Compound name
(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.4175 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.42478 240.6
[M+Na]+ 573.40672 244.9
[M-H]- 549.41022 241.5
[M+NH4]+ 568.45132 248.6
[M+K]+ 589.38066 230.5
[M+H-H2O]+ 533.41476 229.2
[M+HCOO]- 595.41570 243.3
[M+CH3COO]- 609.43135 254.6
[M+Na-2H]- 571.39217 226.8
[M]+ 550.41695 231.2
[M]- 550.41805 231.2
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.