CID 150869

1784-04-9

Structural Information

Molecular Formula
C14H20N4O3
SMILES
COC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H20N4O3/c1-21-13(20)11(8-5-9-17-14(15)16)18-12(19)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,18,19)(H4,15,16,17)/t11-/m0/s1
InChIKey
KAOMIKSYDXLMCD-NSHDSACASA-N
Compound name
methyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

68
Patents

292.15353 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16081 169.8
[M+Na]+ 315.14275 171.7
[M-H]- 291.14625 172.9
[M+NH4]+ 310.18735 183.3
[M+K]+ 331.11669 171.0
[M+H-H2O]+ 275.15079 161.0
[M+HCOO]- 337.15173 194.2
[M+CH3COO]- 351.16738 213.4
[M+Na-2H]- 313.12820 170.0
[M]+ 292.15298 167.6
[M]- 292.15408 167.6
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