CID 71055

1234-35-1

Structural Information

Molecular Formula
C14H20N4O4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1
InChIKey
SJSSFUMSAFMFNM-NSHDSACASA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

474
Patents

308.14847 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.15575 171.6
[M+Na]+ 331.13769 172.9
[M-H]- 307.14119 173.2
[M+NH4]+ 326.18229 183.6
[M+K]+ 347.11163 172.1
[M+H-H2O]+ 291.14573 162.7
[M+HCOO]- 353.14667 194.7
[M+CH3COO]- 367.16232 213.4
[M+Na-2H]- 329.12314 171.5
[M]+ 308.14792 168.9
[M]- 308.14902 168.9
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