CID 100094

Oglufanide

Structural Information

Molecular Formula
C16H19N3O5
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1
InChIKey
LLEUXCDZPQOJMY-AAEUAGOBSA-N
Compound name
(4S)-4-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

18
References

4785
Patents

333.13248 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13976 175.7
[M+Na]+ 356.12170 178.7
[M-H]- 332.12520 174.3
[M+NH4]+ 351.16630 187.1
[M+K]+ 372.09564 176.0
[M+H-H2O]+ 316.12974 168.4
[M+HCOO]- 378.13068 192.1
[M+CH3COO]- 392.14633 208.2
[M+Na-2H]- 354.10715 174.4
[M]+ 333.13193 173.8
[M]- 333.13303 173.8
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