CID 16061301

Micromonal

Structural Information

Molecular Formula
C40H56O3
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)\C=O)/C)/C
InChI
InChI=1S/C40H56O3/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/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/m1/s1
InChIKey
FJWGLEVADWWUFR-NJTXIUSISA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.423 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 243.2
[M+Na]+ 607.41222 243.2
[M-H]- 583.41572 243.6
[M+NH4]+ 602.45682 249.9
[M+K]+ 623.38616 233.1
[M+H-H2O]+ 567.42026 237.6
[M+HCOO]- 629.42120 248.5
[M+CH3COO]- 643.43685 259.7
[M+Na-2H]- 605.39767 228.9
[M]+ 584.42245 240.4
[M]- 584.42355 240.4
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.