CID 77078178

Dbco-nhs ester

Structural Information

Molecular Formula
C23H18N2O5
SMILES
C1CC(=O)N(C1=O)OC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C23H18N2O5/c26-20(13-14-23(29)30-25-21(27)11-12-22(25)28)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8H,11-15H2
InChIKey
XCEBOJWFQSQZKR-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1523
Patents

402.12158 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12886 184.9
[M+Na]+ 425.11080 188.1
[M+NH4]+ 420.15540 186.4
[M+K]+ 441.08474 186.6
[M-H]- 401.11430 185.2
[M+Na-2H]- 423.09625 185.2
[M]+ 402.12103 185.3
[M]- 402.12213 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe