PubChemLite - Bdp fl nhs ester (C18H18BF2N3O4)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C(=CC=C2CCC(=O)ON3C(=O)CCC3=O)C=C4[N+]1=C(C=C4C)C)(F)F

InChI

InChI=1S/C18H18BF2N3O4/c1-11-9-12(2)22-15(11)10-14-4-3-13(23(14)19(22,20)21)5-8-18(27)28-24-16(25)6-7-17(24)26/h3-4,9-10H,5-8H2,1-2H3

InChIKey

SDVMGNSTOAJONW-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoate

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]+	390.14311	189.3
[M+Na]+	412.12505	199.4
[M-H]-	388.12855	192.1
[M+NH4]+	407.16965	205.5
[M+K]+	428.09899	189.1
[M+H-H2O]+	372.13309	185.8
[M+HCOO]-	434.13403	204.0
[M+CH3COO]-	448.14968	209.8
[M+Na-2H]-	410.11050	187.4
[M]+	389.13528	188.2
[M]-	389.13638	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.14311

189.3

[M+Na]+

412.12505

199.4

[M-H]-

388.12855

192.1

[M+NH4]+

407.16965

205.5

[M+K]+

428.09899

189.1

[M+H-H2O]+

372.13309

185.8

[M+HCOO]-

434.13403

204.0

[M+CH3COO]-

448.14968

209.8

[M+Na-2H]-

410.11050

187.4

[M]+

389.13528

188.2

[M]-

389.13638

188.2

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

Bdp fl nhs ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe