PubChemLite - Alpha-crocetin glucosyl ester (C26H34O9)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C(=O)OC1C(C(C(C(O1)CO)O)O)O)/C=C/C=C(/C)\C(=O)O

InChI

InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10-,18-13-,19-14+

InChIKey

ZVGODNZUEWDIPM-VOQICLRJSA-N

Compound name

(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

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]+	491.22756	212.4
[M+Na]+	513.20950	215.4
[M+NH4]+	508.25410	212.1
[M+K]+	529.18344	212.6
[M-H]-	489.21300	214.2
[M+Na-2H]-	511.19495	218.5
[M]+	490.21973	212.6
[M]-	490.22083	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22756

212.4

[M+Na]+

513.20950

215.4

[M+NH4]+

508.25410

212.1

[M+K]+

529.18344

212.6

[M-H]-

489.21300

214.2

[M+Na-2H]-

511.19495

218.5

[M]+

490.21973

212.6

[M]-

490.22083

212.6

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

Alpha-crocetin glucosyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe