CID 162978209

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

Structural Information

Molecular Formula
C40H50O
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/C40H50O/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/h11-22,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
InChIKey
HHSVFCTVGDLNGW-HWKXDCSISA-N
Compound name
(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.38617 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.39345 234.1
[M+Na]+ 569.37539 242.0
[M-H]- 545.37889 235.9
[M+NH4]+ 564.41999 240.4
[M+K]+ 585.34933 227.3
[M+H-H2O]+ 529.38343 220.5
[M+HCOO]- 591.38437 234.0
[M+CH3COO]- 605.40002 253.4
[M+Na-2H]- 567.36084 222.2
[M]+ 546.38562 223.5
[M]- 546.38672 223.5
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.