CID 15847405

(3s,5r,8s)-5,8-epoxy-5,8-dihydro-beta,beta-caroten-3-ol

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
InChI
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t34-,36-,40+/m0/s1
InChIKey
DCWLOCNJVDYFMA-TWQKQLNXSA-N
Compound name
(2S,6S,7aR)-4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.435316 243.7
[M+Na]+ 591.417258 244.4
[M-H]- 567.420764 246.7
[M+NH4]+ 586.461863 254.8
[M+K]+ 607.391198 235.0
[M+H-H2O]+ 551.425300 238.6
[M+HCOO]- 613.426241 247.9
[M+CH3COO]- 627.441891 256.9
[M+Na-2H]- 589.402706 231.4
[M]+ 568.42749142 240.1
[M]- 568.42858858 240.1
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.