PubChemLite - Dnb-001 (C22H27N5O4)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H]([C@@H](C2=C(O1)C=CC(=C2)N)NC(=NCC3=CC=CC=C3)NC#N)O)C(OC)OC

InChI

InChI=1S/C22H27N5O4/c1-22(20(29-2)30-3)19(28)18(16-11-15(24)9-10-17(16)31-22)27-21(26-13-23)25-12-14-7-5-4-6-8-14/h4-11,18-20,28H,12,24H2,1-3H3,(H2,25,26,27)/t18-,19+,22+/m1/s1

InChIKey

OZHUPJHJQIEDFA-DXIQSLLYSA-N

Compound name

1-[(2S,3S,4R)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-2-benzyl-3-cyanoguanidine

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]+	426.21358	207.5
[M+Na]+	448.19552	213.3
[M-H]-	424.19902	212.3
[M+NH4]+	443.24012	215.9
[M+K]+	464.16946	209.6
[M+H-H2O]+	408.20356	192.0
[M+HCOO]-	470.20450	223.4
[M+CH3COO]-	484.22015	244.4
[M+Na-2H]-	446.18097	209.2
[M]+	425.20575	202.0
[M]-	425.20685	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21358

207.5

[M+Na]+

448.19552

213.3

[M-H]-

424.19902

212.3

[M+NH4]+

443.24012

215.9

[M+K]+

464.16946

209.6

[M+H-H2O]+

408.20356

192.0

[M+HCOO]-

470.20450

223.4

[M+CH3COO]-

484.22015

244.4

[M+Na-2H]-

446.18097

209.2

[M]+

425.20575

202.0

[M]-

425.20685

202.0

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

Dnb-001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe