CID 87380657

Tetrazine-ph-nhco-c3-nhs ester

Structural Information

Molecular Formula
C18H18N6O5
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCC(=O)NCC2=CC=C(C=C2)C3=NN=CN=N3
InChI
InChI=1S/C18H18N6O5/c25-14(2-1-3-17(28)29-24-15(26)8-9-16(24)27)19-10-12-4-6-13(7-5-12)18-22-20-11-21-23-18/h4-7,11H,1-3,8-10H2,(H,19,25)
InChIKey
QDUUJWMNSUXICN-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 5-oxo-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

398.13388 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14116 189.9
[M+Na]+ 421.12310 195.2
[M-H]- 397.12660 193.2
[M+NH4]+ 416.16770 194.4
[M+K]+ 437.09704 191.2
[M+H-H2O]+ 381.13114 177.4
[M+HCOO]- 443.13208 206.0
[M+CH3COO]- 457.14773 220.8
[M+Na-2H]- 419.10855 190.5
[M]+ 398.13333 191.3
[M]- 398.13443 191.3
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