PubChemLite - Beta-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/C2=C(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/h11-14,16-21,23-26,36,41H,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-/m1/s1

InChIKey

DMASLKHVQRHNES-FKKUPVFPSA-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-3-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]+	553.44038	247.7
[M+Na]+	575.42232	254.6
[M+NH4]+	570.46692	252.7
[M+K]+	591.39626	241.2
[M-H]-	551.42582	248.0
[M+Na-2H]-	573.40777	248.4
[M]+	552.43255	248.6
[M]-	552.43365	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

247.7

[M+Na]+

575.42232

254.6

[M+NH4]+

570.46692

252.7

[M+K]+

591.39626

241.2

[M-H]-

551.42582

248.0

[M+Na-2H]-

573.40777

248.4

[M]+

552.43255

248.6

[M]-

552.43365

248.6

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

Beta-cryptoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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