(3s,3's,5r,5'r,6r)-3,6-epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one (C40H56O5)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)C1(CCC(C1(C)C)O)C)\O)/C=C/C=C(\C)/C=C/C23C(CC(O2)CC3(C)O)(C)C

InChI

InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-24-40-36(5,6)26-32(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)33(41)25-35(43)38(9)23-22-34(42)37(38,7)8/h11-21,24-25,32,34,41-42,44H,22-23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,28-15+,29-16+,30-18+,31-20+,33-25-

InChIKey

JBFAUTAUPAPLMY-UQDXBYLISA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-(3-hydroxy-1,2,2-trimethylcyclopentyl)-19-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	617.420076	248.8
[M+Na]+	639.402018	249.7
[M-H]-	615.405524	248.3
[M+NH4]+	634.446623	264.0
[M+K]+	655.375958	241.2
[M+H-H2O]+	599.410060	251.7
[M+HCOO]-	661.411001	250.4
[M+CH3COO]-	675.426651	256.3
[M+Na-2H]-	637.387466	237.3
[M]+	616.41225142	248.0
[M]-	616.41334858	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.420076

248.8

[M+Na]+

639.402018

249.7

[M-H]-

615.405524

248.3

[M+NH4]+

634.446623

264.0

[M+K]+

655.375958

241.2

[M+H-H2O]+

599.410060

251.7

[M+HCOO]-

661.411001

250.4

[M+CH3COO]-

675.426651

256.3

[M+Na-2H]-

637.387466

237.3

[M]+

616.41225142

248.0

[M]-

616.41334858

248.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(3s,3's,5r,5'r,6r)-3,6-epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe