PubChemLite - Triacetyl hycandinic acid ester-1 (C27H34O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H34O12/c1-6-7-12-35-26(32)27(33)14-22(37-17(3)29)25(38-18(4)30)23(15-27)39-24(31)11-9-19-8-10-20(36-16(2)28)21(13-19)34-5/h8-11,13,22-23,25,33H,6-7,12,14-15H2,1-5H3/b11-9+/t22?,23?,25-,27+/m1/s1

InChIKey

DAUHCAITENJICQ-WWEWAJNBSA-N

Compound name

butyl (1S,4R)-3,4-diacetyloxy-5-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxy-1-hydroxycyclohexane-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]+	551.21228	218.1
[M+Na]+	573.19422	219.5
[M-H]-	549.19772	221.6
[M+NH4]+	568.23882	232.6
[M+K]+	589.16816	221.9
[M+H-H2O]+	533.20226	210.6
[M+HCOO]-	595.20320	234.7
[M+CH3COO]-	609.21885	246.9
[M+Na-2H]-	571.17967	211.8
[M]+	550.20445	227.9
[M]-	550.20555	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21228

218.1

[M+Na]+

573.19422

219.5

[M-H]-

549.19772

221.6

[M+NH4]+

568.23882

232.6

[M+K]+

589.16816

221.9

[M+H-H2O]+

533.20226

210.6

[M+HCOO]-

595.20320

234.7

[M+CH3COO]-

609.21885

246.9

[M+Na-2H]-

571.17967

211.8

[M]+

550.20445

227.9

[M]-

550.20555

227.9

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

Triacetyl hycandinic acid ester-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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