PubChemLite - 617695-36-0 (C30H32N2O9S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=C(C(=C4)OC)OC)OC)/O

InChI

InChI=1S/C30H32N2O9S/c1-7-8-13-41-19-11-9-17(10-12-19)24(33)22-23(18-14-20(37-3)26(39-5)21(15-18)38-4)32(28(35)25(22)34)30-31-16(2)27(42-30)29(36)40-6/h9-12,14-15,23,33H,7-8,13H2,1-6H3/b24-22+

InChIKey

CMJTYPLTVJUWIH-ZNTNEXAZSA-N

Compound name

methyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	597.19014	239.2
[M+Na]+	619.17208	244.6
[M-H]-	595.17558	249.6
[M+NH4]+	614.21668	242.7
[M+K]+	635.14602	242.1
[M+H-H2O]+	579.18012	230.9
[M+HCOO]-	641.18106	250.6
[M+CH3COO]-	655.19671	257.0
[M+Na-2H]-	617.15753	228.1
[M]+	596.18231	251.4
[M]-	596.18341	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.19014

239.2

[M+Na]+

619.17208

244.6

[M-H]-

595.17558

249.6

[M+NH4]+

614.21668

242.7

[M+K]+

635.14602

242.1

[M+H-H2O]+

579.18012

230.9

[M+HCOO]-

641.18106

250.6

[M+CH3COO]-

655.19671

257.0

[M+Na-2H]-

617.15753

228.1

[M]+

596.18231

251.4

[M]-

596.18341

251.4

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

617695-36-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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