PubChemLite - Nsc624747 (C31H41NO8)

Structural Information

Molecular Formula

SMILES

CN1CC2(CCC(C34C2C(C(C31)C56C7C4CC(C7OC(=O)C8=CC=CC=C8)(C(C5O6)OC)O)OC)OC)COC

InChI

InChI=1S/C31H41NO8/c1-32-14-28(15-35-2)12-11-18(36-3)30-17-13-29(34)24(39-27(33)16-9-7-6-8-10-16)19(17)31(26(40-31)25(29)38-5)20(23(30)32)21(37-4)22(28)30/h6-10,17-26,34H,11-15H2,1-5H3

InChIKey

HTTIRIMDQHQFNT-UHFFFAOYSA-N

Compound name

[5-hydroxy-6,17,19-trimethoxy-14-(methoxymethyl)-12-methyl-8-oxa-12-azaheptacyclo[8.7.2.12,5.01,11.03,9.07,9.014,18]icosan-4-yl] benzoate

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]+	556.29048	220.1
[M+Na]+	578.27242	225.0
[M-H]-	554.27592	224.2
[M+NH4]+	573.31702	232.5
[M+K]+	594.24636	222.8
[M+H-H2O]+	538.28046	212.2
[M+HCOO]-	600.28140	216.2
[M+CH3COO]-	614.29705	224.4
[M+Na-2H]-	576.25787	219.3
[M]+	555.28265	229.4
[M]-	555.28375	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.29048

220.1

[M+Na]+

578.27242

225.0

[M-H]-

554.27592

224.2

[M+NH4]+

573.31702

232.5

[M+K]+

594.24636

222.8

[M+H-H2O]+

538.28046

212.2

[M+HCOO]-

600.28140

216.2

[M+CH3COO]-

614.29705

224.4

[M+Na-2H]-

576.25787

219.3

[M]+

555.28265

229.4

[M]-

555.28375

229.4

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

Nsc624747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe