PubChemLite - Alpha-tea (C31H52O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OCC(=O)O)C

InChI

InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1

InChIKey

LCFWOFKPFDWYLR-CEFNRUSXSA-N

Compound name

2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid

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]+	489.39385	229.9
[M+Na]+	511.37579	231.1
[M-H]-	487.37929	231.0
[M+NH4]+	506.42039	238.8
[M+K]+	527.34973	228.5
[M+H-H2O]+	471.38383	222.7
[M+HCOO]-	533.38477	238.1
[M+CH3COO]-	547.40042	248.7
[M+Na-2H]-	509.36124	221.6
[M]+	488.38602	237.0
[M]-	488.38712	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.39385

229.9

[M+Na]+

511.37579

231.1

[M-H]-

487.37929

231.0

[M+NH4]+

506.42039

238.8

[M+K]+

527.34973

228.5

[M+H-H2O]+

471.38383

222.7

[M+HCOO]-

533.38477

238.1

[M+CH3COO]-

547.40042

248.7

[M+Na-2H]-

509.36124

221.6

[M]+

488.38602

237.0

[M]-

488.38712

237.0

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

Alpha-tea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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