PubChemLite - Thalidasine (C39H44N2O7)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC

InChI

InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

InChIKey

SVQMVSCWYACSCP-KYJUHHDHSA-N

Compound name

(3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene

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]+	653.32218	251.9
[M+Na]+	675.30412	245.5
[M-H]-	651.30762	240.8
[M+NH4]+	670.34872	249.7
[M+K]+	691.27806	248.9
[M+H-H2O]+	635.31216	240.2
[M+HCOO]-	697.31310	239.4
[M+CH3COO]-	711.32875	246.9
[M+Na-2H]-	673.28957	251.0
[M]+	652.31435	255.8
[M]-	652.31545	255.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.32218

251.9

[M+Na]+

675.30412

245.5

[M-H]-

651.30762

240.8

[M+NH4]+

670.34872

249.7

[M+K]+

691.27806

248.9

[M+H-H2O]+

635.31216

240.2

[M+HCOO]-

697.31310

239.4

[M+CH3COO]-

711.32875

246.9

[M+Na-2H]-

673.28957

251.0

[M]+

652.31435

255.8

[M]-

652.31545

255.8

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

Thalidasine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe