PubChemLite - Spirodihydrobenzofuranlactam iii (C28H39NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H39NO6/c1-16-8-9-21-26(2,3)22(30)10-11-27(21,4)28(16)14-18-20(35-28)13-17-19(24(18)33)15-29(25(17)34)12-6-5-7-23(31)32/h13,16,21-22,30,33H,5-12,14-15H2,1-4H3,(H,31,32)

InChIKey

YXXJZDHHJXYRMR-UHFFFAOYSA-N

Compound name

5-(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)pentanoic 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]+	486.28502	217.8
[M+Na]+	508.26696	224.1
[M-H]-	484.27046	220.5
[M+NH4]+	503.31156	233.8
[M+K]+	524.24090	218.8
[M+H-H2O]+	468.27500	212.9
[M+HCOO]-	530.27594	220.7
[M+CH3COO]-	544.29159	237.0
[M+Na-2H]-	506.25241	213.6
[M]+	485.27719	217.3
[M]-	485.27829	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.28502

217.8

[M+Na]+

508.26696

224.1

[M-H]-

484.27046

220.5

[M+NH4]+

503.31156

233.8

[M+K]+

524.24090

218.8

[M+H-H2O]+

468.27500

212.9

[M+HCOO]-

530.27594

220.7

[M+CH3COO]-

544.29159

237.0

[M+Na-2H]-

506.25241

213.6

[M]+

485.27719

217.3

[M]-

485.27829

217.3

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

Spirodihydrobenzofuranlactam iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe