PubChemLite - Rosmic acid (C21H26O7)

Structural Information

Molecular Formula

SMILES

CC(C)/C(=C/C1=C(C23CCCC(C2C(C1=O)OC3=O)(C)C)C(=O)O)/C(=O)OC

InChI

InChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9-

InChIKey

CAXSJVGHYYBJKT-LUAWRHEFSA-N

Compound name

9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic 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]+	391.17513	184.9
[M+Na]+	413.15707	190.4
[M-H]-	389.16057	188.9
[M+NH4]+	408.20167	201.8
[M+K]+	429.13101	189.6
[M+H-H2O]+	373.16511	181.7
[M+HCOO]-	435.16605	194.7
[M+CH3COO]-	449.18170	222.0
[M+Na-2H]-	411.14252	182.4
[M]+	390.16730	187.1
[M]-	390.16840	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17513

184.9

[M+Na]+

413.15707

190.4

[M-H]-

389.16057

188.9

[M+NH4]+

408.20167

201.8

[M+K]+

429.13101

189.6

[M+H-H2O]+

373.16511

181.7

[M+HCOO]-

435.16605

194.7

[M+CH3COO]-

449.18170

222.0

[M+Na-2H]-

411.14252

182.4

[M]+

390.16730

187.1

[M]-

390.16840

187.1

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

Rosmic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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