PubChemLite - Chembl5173247 (C25H42N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1=CC2=C(CC(NC(=O)[C@@H](N2C)C(C)C)CO)C=C1

InChI

InChI=1S/C25H42N2O2/c1-5-6-7-8-9-10-11-12-13-20-14-15-21-17-22(18-28)26-25(29)24(19(2)3)27(4)23(21)16-20/h14-16,19,22,24,28H,5-13,17-18H2,1-4H3,(H,26,29)/t22?,24-/m0/s1

InChIKey

NAFNDRDUGFOXIC-GITCGBDTSA-N

Compound name

(2S)-9-decyl-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

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]+	403.33190	186.6
[M+Na]+	425.31384	189.9
[M-H]-	401.31734	185.7
[M+NH4]+	420.35844	190.7
[M+K]+	441.28778	187.7
[M+H-H2O]+	385.32188	181.5
[M+HCOO]-	447.32282	190.7
[M+CH3COO]-	461.33847	241.2
[M+Na-2H]-	423.29929	181.8
[M]+	402.32407	186.7
[M]-	402.32517	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.33190

186.6

[M+Na]+

425.31384

189.9

[M-H]-

401.31734

185.7

[M+NH4]+

420.35844

190.7

[M+K]+

441.28778

187.7

[M+H-H2O]+

385.32188

181.5

[M+HCOO]-

447.32282

190.7

[M+CH3COO]-

461.33847

241.2

[M+Na-2H]-

423.29929

181.8

[M]+

402.32407

186.7

[M]-

402.32517

186.7

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

Chembl5173247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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