CID 14034165

Schembl2837695

Structural Information

Molecular Formula
C40H56O4
SMILES
CC1=C(C(CC(C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2(C(CC(CC2(C)O)O)(C)C)O)/C)/C
InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+
InChIKey
ZEXQVPRPMQVOFT-RQCOEWNJSA-N
Compound name
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

600.41785 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.425126 245.1
[M+Na]+ 623.407068 250.3
[M-H]- 599.410574 243.3
[M+NH4]+ 618.451673 253.4
[M+K]+ 639.381008 237.0
[M+H-H2O]+ 583.415110 238.0
[M+HCOO]- 645.416051 243.3
[M+CH3COO]- 659.431701 255.2
[M+Na-2H]- 621.392516 233.2
[M]+ 600.41730142 235.7
[M]- 600.41839858 235.7
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.