PubChemLite - 138405-02-4 (C35H47N3O6)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NCC(CNC(=O)C45CC6CC(C4)CC(C6)C5)OC(=O)CNC(=O)OCC7=CC=CC=C7

InChI

InChI=1S/C35H47N3O6/c39-30(20-38-33(42)43-21-22-4-2-1-3-5-22)44-29(18-36-31(40)34-12-23-6-24(13-34)8-25(7-23)14-34)19-37-32(41)35-15-26-9-27(16-35)11-28(10-26)17-35/h1-5,23-29H,6-21H2,(H,36,40)(H,37,41)(H,38,42)

InChIKey

VNVVTVXYGPWPDR-UHFFFAOYSA-N

Compound name

1,3-bis(adamantane-1-carbonylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate

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]+	606.35378	201.5
[M+Na]+	628.33572	185.1
[M-H]-	604.33922	188.5
[M+NH4]+	623.38032	210.3
[M+K]+	644.30966	184.4
[M+H-H2O]+	588.34376	186.3
[M+HCOO]-	650.34470	185.9
[M+CH3COO]-	664.36035	195.8
[M+Na-2H]-	626.32117	207.8
[M]+	605.34595	198.3
[M]-	605.34705	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.35378

201.5

[M+Na]+

628.33572

185.1

[M-H]-

604.33922

188.5

[M+NH4]+

623.38032

210.3

[M+K]+

644.30966

184.4

[M+H-H2O]+

588.34376

186.3

[M+HCOO]-

650.34470

185.9

[M+CH3COO]-

664.36035

195.8

[M+Na-2H]-

626.32117

207.8

[M]+

605.34595

198.3

[M]-

605.34705

198.3

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

138405-02-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe