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

3
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

patents stripe