PubChemLite - Cinnzeylanine (C22H34O8)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O

InChI

InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3

InChIKey

DFYFOAFKHRTQLA-UHFFFAOYSA-N

Compound name

(6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl) acetate

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]+	427.23265	175.7
[M+Na]+	449.21459	175.9
[M+NH4]+	444.25919	190.4
[M+K]+	465.18853	168.4
[M-H]-	425.21809	170.9
[M+Na-2H]-	447.20004	176.3
[M]+	426.22482	175.0
[M]-	426.22592	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.23265

175.7

[M+Na]+

449.21459

175.9

[M+NH4]+

444.25919

190.4

[M+K]+

465.18853

168.4

[M-H]-

425.21809

170.9

[M+Na-2H]-

447.20004

176.3

[M]+

426.22482

175.0

[M]-

426.22592

175.0

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

Cinnzeylanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe