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]+	426.213576	207.5
[M+Na]+	448.195518	213.3
[M-H]-	424.199024	212.3
[M+NH4]+	443.240123	215.9
[M+K]+	464.169458	209.6
[M+H-H2O]+	408.203560	192.0
[M+HCOO]-	470.204501	223.4
[M+CH3COO]-	484.220151	244.4
[M+Na-2H]-	446.180966	209.2
[M]+	425.20575142	202.0
[M]-	425.20684858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.213576

207.5

[M+Na]+

448.195518

213.3

[M-H]-

424.199024

212.3

[M+NH4]+

443.240123

215.9

[M+K]+

464.169458

209.6

[M+H-H2O]+

408.203560

192.0

[M+HCOO]-

470.204501

223.4

[M+CH3COO]-

484.220151

244.4

[M+Na-2H]-

446.180966

209.2

[M]+

425.20575142

202.0

[M]-

425.20684858

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