CID 71665596

Refchem:919226

Structural Information

Molecular Formula
C40H56O3
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(CCCC2(C)C)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-23-35(42)38(9)29-34(41)28-37(38,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-40-36(5,6)25-15-26-39(40,10)43-40/h11-14,16-24,27,34,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t34-,38-,39+,40-/m0/s1
InChIKey
MQRKXVCTROEVSI-SCVCURMOSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

584.423 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.430276 231.6
[M+Na]+ 607.412218 233.8
[M-H]- 583.415724 235.0
[M+NH4]+ 602.456823 241.0
[M+K]+ 623.386158 228.1
[M+H-H2O]+ 567.420260 231.8
[M+HCOO]- 629.421201 234.3
[M+CH3COO]- 643.436851 255.8
[M+Na-2H]- 605.397666 223.7
[M]+ 584.42245142 234.3
[M]- 584.42354858 234.3
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.