CID 21773684

(3e,5e,7e,9e,11e,13e,15e,17e)-1-[(1r,4s)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyl-18-[(1s)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one

Structural Information

Molecular Formula
C40H54O3
SMILES
CC1=CC=CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]2(C(=C)C[C@H](CC2(C)C)O)O)/C)/C)(C)C
InChI
InChI=1S/C40H54O3/c1-29(18-13-19-31(3)23-24-36-32(4)22-15-25-38(36,7)8)16-11-12-17-30(2)20-14-21-33(5)37(42)28-40(43)34(6)26-35(41)27-39(40,9)10/h11-25,35-36,41,43H,6,26-28H2,1-5,7-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t35-,36+,40+/m1/s1
InChIKey
NIHNIMGOYVRMKW-PRCBNDTESA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.4073 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 237.0
[M+Na]+ 605.39652 237.4
[M-H]- 581.40002 237.4
[M+NH4]+ 600.44112 245.4
[M+K]+ 621.37046 227.8
[M+H-H2O]+ 565.40456 232.9
[M+HCOO]- 627.40550 241.7
[M+CH3COO]- 641.42115 257.9
[M+Na-2H]- 603.38197 224.2
[M]+ 582.40675 233.1
[M]- 582.40785 233.1
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.