PubChemLite - Thalmidine (C38H42N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC

InChI

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1

InChIKey

UUURWWVPMHAACP-KYJUHHDHSA-N

Compound name

(3S,21S)-10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-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]+	623.31154	235.0
[M+Na]+	645.29348	247.3
[M+NH4]+	640.33808	241.1
[M+K]+	661.26742	237.6
[M-H]-	621.29698	234.9
[M+Na-2H]-	643.27893	224.3
[M]+	622.30371	236.6
[M]-	622.30481	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.31154

235.0

[M+Na]+

645.29348

247.3

[M+NH4]+

640.33808

241.1

[M+K]+

661.26742

237.6

[M-H]-

621.29698

234.9

[M+Na-2H]-

643.27893

224.3

[M]+

622.30371

236.6

[M]-

622.30481

236.6

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

Thalmidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe