PubChemLite - Lactupicrin methyl ester (C25H28O8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(C(C(C(C1)(C)OC(=O)CC3=CC=C(C=C3)O)C(=C)C(=O)OC)O)C(=CC2=O)CO

InChI

InChI=1S/C25H28O8/c1-13-11-25(3,33-19(29)9-15-5-7-17(27)8-6-15)22(14(2)24(31)32-4)23(30)21-16(12-26)10-18(28)20(13)21/h5-8,10,21-23,26-27,30H,2,9,11-12H2,1,3-4H3

InChIKey

LYTHENPWSABMLO-UHFFFAOYSA-N

Compound name

methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)acetyl]oxy-6,8-dimethyl-1-oxo-3a,4,5,7-tetrahydroazulen-5-yl]prop-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]+	457.18568	203.0
[M+Na]+	479.16762	207.3
[M-H]-	455.17112	208.2
[M+NH4]+	474.21222	213.9
[M+K]+	495.14156	209.5
[M+H-H2O]+	439.17566	198.6
[M+HCOO]-	501.17660	215.4
[M+CH3COO]-	515.19225	229.0
[M+Na-2H]-	477.15307	197.6
[M]+	456.17785	203.8
[M]-	456.17895	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18568

203.0

[M+Na]+

479.16762

207.3

[M-H]-

455.17112

208.2

[M+NH4]+

474.21222

213.9

[M+K]+

495.14156

209.5

[M+H-H2O]+

439.17566

198.6

[M+HCOO]-

501.17660

215.4

[M+CH3COO]-

515.19225

229.0

[M+Na-2H]-

477.15307

197.6

[M]+

456.17785

203.8

[M]-

456.17895

203.8

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

Lactupicrin methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe