PubChemLite - Beta-d-gentiobiosyl crocetin(1-) (C32H44O14)

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)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)/C=C/C=C(/C)\C(=O)O

InChI

InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+

InChIKey

VULLCGFNYWDRHL-BCMXLCDNSA-N

Compound name

(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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]+	653.28041	237.5
[M+Na]+	675.26235	235.8
[M-H]-	651.26585	235.3
[M+NH4]+	670.30695	237.3
[M+K]+	691.23629	230.6
[M+H-H2O]+	635.27039	224.9
[M+HCOO]-	697.27133	239.2
[M+CH3COO]-	711.28698	262.0
[M+Na-2H]-	673.24780	263.2
[M]+	652.27258	245.4
[M]-	652.27368	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.28041

237.5

[M+Na]+

675.26235

235.8

[M-H]-

651.26585

235.3

[M+NH4]+

670.30695

237.3

[M+K]+

691.23629

230.6

[M+H-H2O]+

635.27039

224.9

[M+HCOO]-

697.27133

239.2

[M+CH3COO]-

711.28698

262.0

[M+Na-2H]-

673.24780

263.2

[M]+

652.27258

245.4

[M]-

652.27368

245.4

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

Beta-d-gentiobiosyl crocetin(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe