PubChemLite - (11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-acetamidobenzoate (C32H44N2O9)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C

InChI

InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)

InChIKey

XTSVKUJYTUPYRJ-UHFFFAOYSA-N

Compound name

(11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-acetamidobenzoate

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]+	601.31198	229.1
[M+Na]+	623.29392	231.3
[M-H]-	599.29742	228.5
[M+NH4]+	618.33852	245.6
[M+K]+	639.26786	228.8
[M+H-H2O]+	583.30196	221.5
[M+HCOO]-	645.30290	225.6
[M+CH3COO]-	659.31855	261.0
[M+Na-2H]-	621.27937	230.1
[M]+	600.30415	232.4
[M]-	600.30525	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.31198

229.1

[M+Na]+

623.29392

231.3

[M-H]-

599.29742

228.5

[M+NH4]+

618.33852

245.6

[M+K]+

639.26786

228.8

[M+H-H2O]+

583.30196

221.5

[M+HCOO]-

645.30290

225.6

[M+CH3COO]-

659.31855

261.0

[M+Na-2H]-

621.27937

230.1

[M]+

600.30415

232.4

[M]-

600.30525

232.4

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

(11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-acetamidobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe