PubChemLite - Spirodihydrobenzofuranlactam iv (C28H37NO8)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C(CCC2(C13CC4=C(O3)C=C5C(=C4O)CN(C5=O)C(CCC(=O)O)C(=O)O)C)O)(C)C

InChI

InChI=1S/C28H37NO8/c1-14-5-7-20-26(2,3)21(30)9-10-27(20,4)28(14)12-16-19(37-28)11-15-17(23(16)33)13-29(24(15)34)18(25(35)36)6-8-22(31)32/h11,14,18,20-21,30,33H,5-10,12-13H2,1-4H3,(H,31,32)(H,35,36)

InChIKey

XSIHIBRCLUCPAO-UHFFFAOYSA-N

Compound name

2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-7'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,5-dihydrofuro[2,3-f]isoindole]-6'-yl)pentanedioic 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]+	516.25918	220.4
[M+Na]+	538.24112	225.0
[M-H]-	514.24462	221.6
[M+NH4]+	533.28572	233.9
[M+K]+	554.21506	222.0
[M+H-H2O]+	498.24916	217.3
[M+HCOO]-	560.25010	220.0
[M+CH3COO]-	574.26575	241.5
[M+Na-2H]-	536.22657	215.3
[M]+	515.25135	219.5
[M]-	515.25245	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.25918

220.4

[M+Na]+

538.24112

225.0

[M-H]-

514.24462

221.6

[M+NH4]+

533.28572

233.9

[M+K]+

554.21506

222.0

[M+H-H2O]+

498.24916

217.3

[M+HCOO]-

560.25010

220.0

[M+CH3COO]-

574.26575

241.5

[M+Na-2H]-

536.22657

215.3

[M]+

515.25135

219.5

[M]-

515.25245

219.5

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

Spirodihydrobenzofuranlactam iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe