PubChemLite - (s)-nerolidol 3-o-[a-l-rhamnopyranosyl-(1->2)-b-d-glucopyranoside] (C27H46O10)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C)CO)O)O)O)O)O

InChI

InChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+

InChIKey

ATWXTQLIHDYQCP-FOWTUZBSSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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]+	531.31638	229.6
[M+Na]+	553.29832	228.3
[M-H]-	529.30182	227.4
[M+NH4]+	548.34292	228.8
[M+K]+	569.27226	227.7
[M+H-H2O]+	513.30636	222.9
[M+HCOO]-	575.30730	228.7
[M+CH3COO]-	589.32295	243.0
[M+Na-2H]-	551.28377	220.3
[M]+	530.30855	229.3
[M]-	530.30965	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.31638

229.6

[M+Na]+

553.29832

228.3

[M-H]-

529.30182

227.4

[M+NH4]+

548.34292

228.8

[M+K]+

569.27226

227.7

[M+H-H2O]+

513.30636

222.9

[M+HCOO]-

575.30730

228.7

[M+CH3COO]-

589.32295

243.0

[M+Na-2H]-

551.28377

220.3

[M]+

530.30855

229.3

[M]-

530.30965

229.3

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

(s)-nerolidol 3-o-[a-l-rhamnopyranosyl-(1->2)-b-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe