PubChemLite - 127941-81-5 (C22H23NO7)

Structural Information

Molecular Formula

SMILES

CC/C=C/C1C(O1)C2=C(C(=O)C3(O2)C(C(NC3=O)(C(=O)C4=CC=CC=C4)OC)O)C

InChI

InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5+

InChIKey

UCUHTBUWKCQZNJ-VZUCSPMQSA-N

Compound name

8-benzoyl-2-[3-[(E)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

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]+	414.15474	189.6
[M+Na]+	436.13668	199.3
[M-H]-	412.14018	200.2
[M+NH4]+	431.18128	198.1
[M+K]+	452.11062	196.8
[M+H-H2O]+	396.14472	186.3
[M+HCOO]-	458.14566	203.5
[M+CH3COO]-	472.16131	220.8
[M+Na-2H]-	434.12213	188.3
[M]+	413.14691	196.7
[M]-	413.14801	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15474

189.6

[M+Na]+

436.13668

199.3

[M-H]-

412.14018

200.2

[M+NH4]+

431.18128

198.1

[M+K]+

452.11062

196.8

[M+H-H2O]+

396.14472

186.3

[M+HCOO]-

458.14566

203.5

[M+CH3COO]-

472.16131

220.8

[M+Na-2H]-

434.12213

188.3

[M]+

413.14691

196.7

[M]-

413.14801

196.7

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

127941-81-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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