PubChemLite - Rosmarinic acid (C18H16O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

InChIKey

DOUMFZQKYFQNTF-WUTVXBCWSA-N

Compound name

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

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]+	361.09178	178.8
[M+Na]+	383.07372	183.8
[M-H]-	359.07722	179.1
[M+NH4]+	378.11832	187.4
[M+K]+	399.04766	180.6
[M+H-H2O]+	343.08176	171.4
[M+HCOO]-	405.08270	193.2
[M+CH3COO]-	419.09835	204.2
[M+Na-2H]-	381.05917	176.5
[M]+	360.08395	179.0
[M]-	360.08505	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.09178

178.8

[M+Na]+

383.07372

183.8

[M-H]-

359.07722

179.1

[M+NH4]+

378.11832

187.4

[M+K]+

399.04766

180.6

[M+H-H2O]+

343.08176

171.4

[M+HCOO]-

405.08270

193.2

[M+CH3COO]-

419.09835

204.2

[M+Na-2H]-

381.05917

176.5

[M]+

360.08395

179.0

[M]-

360.08505

179.0

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

Rosmarinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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