A-cryptoxanthin (C40H56O)

Structural Information

Molecular Formula

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=C/C2C(=C[C@@H](CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1

InChIKey

ORAKUVXRZWMARG-DWADUKLPSA-N

Compound name

(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol

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]+	553.440376	237.5
[M+Na]+	575.422318	237.4
[M-H]-	551.425824	239.0
[M+NH4]+	570.466923	246.2
[M+K]+	591.396258	226.3
[M+H-H2O]+	535.430360	231.3
[M+HCOO]-	597.431301	244.0
[M+CH3COO]-	611.446951	255.8
[M+Na-2H]-	573.407766	223.6
[M]+	552.43255142	233.0
[M]-	552.43364858	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.440376

237.5

[M+Na]+

575.422318

237.4

[M-H]-

551.425824

239.0

[M+NH4]+

570.466923

246.2

[M+K]+

591.396258

226.3

[M+H-H2O]+

535.430360

231.3

[M+HCOO]-

597.431301

244.0

[M+CH3COO]-

611.446951

255.8

[M+Na-2H]-

573.407766

223.6

[M]+

552.43255142

233.0

[M]-

552.43364858

233.0

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

A-cryptoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe