PubChemLite - (+/-)-bl-v9-310 (C26H44N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H44N2O2/c1-5-6-7-8-9-10-11-12-13-21-14-15-22-16-17-23(19-29)27-26(30)25(20(2)3)28(4)24(22)18-21/h14-15,18,20,23,25,29H,5-13,16-17,19H2,1-4H3,(H,27,30)/t23-,25-/m0/s1

InChIKey

BCHWRTSRKGAFTC-ZCYQVOJMSA-N

Compound name

(2S,5S)-10-decyl-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5,6,7-tetrahydro-2H-1,4-benzodiazonin-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]+	417.34755	200.7
[M+Na]+	439.32949	200.0
[M-H]-	415.33299	199.5
[M+NH4]+	434.37409	199.7
[M+K]+	455.30343	198.7
[M+H-H2O]+	399.33753	190.9
[M+HCOO]-	461.33847	200.3
[M+CH3COO]-	475.35412	200.8
[M+Na-2H]-	437.31494	201.4
[M]+	416.33972	199.9
[M]-	416.34082	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.34755

200.7

[M+Na]+

439.32949

200.0

[M-H]-

415.33299

199.5

[M+NH4]+

434.37409

199.7

[M+K]+

455.30343

198.7

[M+H-H2O]+

399.33753

190.9

[M+HCOO]-

461.33847

200.3

[M+CH3COO]-

475.35412

200.8

[M+Na-2H]-

437.31494

201.4

[M]+

416.33972

199.9

[M]-

416.34082

199.9

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

(+/-)-bl-v9-310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe