PubChemLite - Epsilon,gamma-caroten-3-ol (C40H56O)

Structural Information

Molecular Formula

SMILES

CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C)O

InChI

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

InChIKey

DKHPMPVMENETGL-HNNISBQLSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-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]+	553.44038	238.8
[M+Na]+	575.42232	243.5
[M+NH4]+	570.46692	237.9
[M+K]+	591.39626	240.6
[M-H]-	551.42582	232.8
[M+Na-2H]-	573.40777	241.5
[M]+	552.43255	237.4
[M]-	552.43365	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

238.8

[M+Na]+

575.42232

243.5

[M+NH4]+

570.46692

237.9

[M+K]+

591.39626

240.6

[M-H]-

551.42582

232.8

[M+Na-2H]-

573.40777

241.5

[M]+

552.43255

237.4

[M]-

552.43365

237.4

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

Epsilon,gamma-caroten-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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