PubChemLite - Butyrolactol a (C28H46O9)

Structural Information

Molecular Formula

SMILES

CC(C/C=C/C=C/CC/C=C\C=C\CCC(C)(C)C)C(C(C(C(C(C1C(C(C(=O)O1)O)O)O)O)O)O)O

InChI

InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7-,10-8+,13-11+,14-12+

InChIKey

YHNIVBVCOOBXOO-FEECMKHQSA-N

Compound name

3,4-dihydroxy-5-[(8E,10E,14Z,16E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl]oxolan-2-one

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]+	527.32148	214.7
[M+Na]+	549.30342	219.8
[M-H]-	525.30692	216.4
[M+NH4]+	544.34802	215.3
[M+K]+	565.27736	217.7
[M+H-H2O]+	509.31146	212.6
[M+HCOO]-	571.31240	214.8
[M+CH3COO]-	585.32805	235.0
[M+Na-2H]-	547.28887	201.2
[M]+	526.31365	210.3
[M]-	526.31475	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.32148

214.7

[M+Na]+

549.30342

219.8

[M-H]-

525.30692

216.4

[M+NH4]+

544.34802

215.3

[M+K]+

565.27736

217.7

[M+H-H2O]+

509.31146

212.6

[M+HCOO]-

571.31240

214.8

[M+CH3COO]-

585.32805

235.0

[M+Na-2H]-

547.28887

201.2

[M]+

526.31365

210.3

[M]-

526.31475

210.3

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

Butyrolactol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe