PubChemLite - (5s,2r)-5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (C21H28O9)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)[C@@]1(CC([C@H](C(C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)O)O

InChI

InChI=1S/C21H28O9/c1-3-4-9-29-20(26)21(27)11-15(23)19(25)17(12-21)30-18(24)8-6-13-5-7-14(22)16(10-13)28-2/h5-8,10,15,17,19,22-23,25,27H,3-4,9,11-12H2,1-2H3/b8-6+/t15?,17?,19-,21+/m1/s1

InChIKey

VMOJOFCRHPIIGU-PTYJDGHKSA-N

Compound name

butyl (1S,4R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

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]+	425.18062	195.9
[M+Na]+	447.16256	199.2
[M-H]-	423.16606	196.3
[M+NH4]+	442.20716	204.9
[M+K]+	463.13650	197.4
[M+H-H2O]+	407.17060	189.2
[M+HCOO]-	469.17154	207.6
[M+CH3COO]-	483.18719	217.9
[M+Na-2H]-	445.14801	192.6
[M]+	424.17279	197.8
[M]-	424.17389	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.18062

195.9

[M+Na]+

447.16256

199.2

[M-H]-

423.16606

196.3

[M+NH4]+

442.20716

204.9

[M+K]+

463.13650

197.4

[M+H-H2O]+

407.17060

189.2

[M+HCOO]-

469.17154

207.6

[M+CH3COO]-

483.18719

217.9

[M+Na-2H]-

445.14801

192.6

[M]+

424.17279

197.8

[M]-

424.17389

197.8

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

(5s,2r)-5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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