PubChemLite - Sargachromanol c (C27H40O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O3/c1-19(2)12-13-25(29)21(4)11-7-9-20(3)10-8-15-27(6)16-14-23-18-24(28)17-22(5)26(23)30-27/h10-12,17-18,25,28-29H,7-9,13-16H2,1-6H3/b20-10+,21-11+/t25-,27-/m1/s1

InChIKey

RFIIOYJLKCYOCK-PUMPRSRSSA-N

Compound name

(2R)-2-[(3E,7E,9R)-9-hydroxy-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]+	413.30504	208.9
[M+Na]+	435.28698	210.7
[M-H]-	411.29048	209.1
[M+NH4]+	430.33158	219.9
[M+K]+	451.26092	206.0
[M+H-H2O]+	395.29502	202.5
[M+HCOO]-	457.29596	217.4
[M+CH3COO]-	471.31161	227.0
[M+Na-2H]-	433.27243	203.2
[M]+	412.29721	208.9
[M]-	412.29831	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.30504

208.9

[M+Na]+

435.28698

210.7

[M-H]-

411.29048

209.1

[M+NH4]+

430.33158

219.9

[M+K]+

451.26092

206.0

[M+H-H2O]+

395.29502

202.5

[M+HCOO]-

457.29596

217.4

[M+CH3COO]-

471.31161

227.0

[M+Na-2H]-

433.27243

203.2

[M]+

412.29721

208.9

[M]-

412.29831

208.9

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

Sargachromanol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe