CID 21773678

(1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z)-16-(hydroxymethyl)-18-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12-trimethyloctadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Structural Information

Molecular Formula
C40H58O3
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(/CC[C@H]2C(=C[C@@H](CC2(C)C)O)C)\CO)/C)/C
InChI
InChI=1S/C40H58O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,35-36,38,41-43H,21,23-24,26-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/m1/s1
InChIKey
DWXWYZRWDWRGBJ-NJTXIUSISA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12-trimethyloctadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.4386 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.44588 246.3
[M+Na]+ 609.42782 245.6
[M-H]- 585.43132 245.2
[M+NH4]+ 604.47242 252.2
[M+K]+ 625.40176 235.3
[M+H-H2O]+ 569.43586 240.9
[M+HCOO]- 631.43680 249.8
[M+CH3COO]- 645.45245 258.3
[M+Na-2H]- 607.41327 231.4
[M]+ 586.43805 242.3
[M]- 586.43915 242.3
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.