PubChemLite - Sargachromanol d (C27H40O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10-11,15-17,24-25,28-30H,7-9,12-14H2,1-6H3/b19-10+,20-11+/t24-,25+,27-/m1/s1

InChIKey

YIWOAJFKIIOXPS-RYZLOPLISA-N

Compound name

(4R,5S,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-triene-4,5-diol

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]+	429.29994	211.9
[M+Na]+	451.28188	212.9
[M-H]-	427.28538	210.7
[M+NH4]+	446.32648	221.4
[M+K]+	467.25582	208.8
[M+H-H2O]+	411.28992	206.0
[M+HCOO]-	473.29086	218.1
[M+CH3COO]-	487.30651	227.9
[M+Na-2H]-	449.26733	204.8
[M]+	428.29211	211.0
[M]-	428.29321	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

211.9

[M+Na]+

451.28188

212.9

[M-H]-

427.28538

210.7

[M+NH4]+

446.32648

221.4

[M+K]+

467.25582

208.8

[M+H-H2O]+

411.28992

206.0

[M+HCOO]-

473.29086

218.1

[M+CH3COO]-

487.30651

227.9

[M+Na-2H]-

449.26733

204.8

[M]+

428.29211

211.0

[M]-

428.29321

211.0

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

Sargachromanol d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe