PubChemLite - Sargachromanol f (C28H42O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/C([C@@H](C=C(C)C)O)OC)O

InChI

InChI=1S/C28H42O4/c1-19(2)16-25(30)27(31-7)21(4)12-8-10-20(3)11-9-14-28(6)15-13-23-18-24(29)17-22(5)26(23)32-28/h11-12,16-18,25,27,29-30H,8-10,13-15H2,1-7H3/b20-11+,21-12+/t25-,27?,28-/m1/s1

InChIKey

HIGHTOPFNURUCC-OPOQHEMHSA-N

Compound name

(2R)-2-[(3E,7E,10R)-10-hydroxy-9-methoxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-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]+	443.31560	215.8
[M+Na]+	465.29754	216.8
[M-H]-	441.30104	215.8
[M+NH4]+	460.34214	225.4
[M+K]+	481.27148	213.2
[M+H-H2O]+	425.30558	209.4
[M+HCOO]-	487.30652	223.2
[M+CH3COO]-	501.32217	232.9
[M+Na-2H]-	463.28299	208.7
[M]+	442.30777	217.1
[M]-	442.30887	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.31560

215.8

[M+Na]+

465.29754

216.8

[M-H]-

441.30104

215.8

[M+NH4]+

460.34214

225.4

[M+K]+

481.27148

213.2

[M+H-H2O]+

425.30558

209.4

[M+HCOO]-

487.30652

223.2

[M+CH3COO]-

501.32217

232.9

[M+Na-2H]-

463.28299

208.7

[M]+

442.30777

217.1

[M]-

442.30887

217.1

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

Sargachromanol f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe