PubChemLite - Piptocarphin f (C21H28O8)

Structural Information

Molecular Formula

SMILES

CCOCC1=C/2[C@@H](C[C@@]([C@@]3(CC[C@@](O3)(/C=C2/OC1=O)C)O)(C)O)OC(=O)C(=C)C

InChI

InChI=1S/C21H28O8/c1-6-26-11-13-16-14(28-18(13)23)9-19(4)7-8-21(25,29-19)20(5,24)10-15(16)27-17(22)12(2)3/h9,15,24-25H,2,6-8,10-11H2,1,3-5H3/b14-9+/t15-,19-,20-,21+/m1/s1

InChIKey

UBMOPFJLLXVNIM-ZUQHRPQWSA-N

Compound name

[(1R,2E,8R,10R,11S)-6-(ethoxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate

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]+	409.18568	222.5
[M+Na]+	431.16762	222.3
[M-H]-	407.17112	221.5
[M+NH4]+	426.21222	221.6
[M+K]+	447.14156	220.5
[M+H-H2O]+	391.17566	213.2
[M+HCOO]-	453.17660	221.6
[M+CH3COO]-	467.19225	221.6
[M+Na-2H]-	429.15307	221.2
[M]+	408.17785	221.4
[M]-	408.17895	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18568

222.5

[M+Na]+

431.16762

222.3

[M-H]-

407.17112

221.5

[M+NH4]+

426.21222

221.6

[M+K]+

447.14156

220.5

[M+H-H2O]+

391.17566

213.2

[M+HCOO]-

453.17660

221.6

[M+CH3COO]-

467.19225

221.6

[M+Na-2H]-

429.15307

221.2

[M]+

408.17785

221.4

[M]-

408.17895

221.4

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

Piptocarphin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe