CID 10198648

Ophidine

Structural Information

Molecular Formula
C10H16N4O3
SMILES
CN1C=C(N=C1)C[C@@H](C(=O)O)NC(=O)CCN
InChI
InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKey
SLRNWACWRVGMKD-QMMMGPOBSA-N
Compound name
(2S)-2-(3-aminopropanoylamino)-3-(1-methylimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

340
References

1289
Patents

240.12224 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12952 154.8
[M+Na]+ 263.11146 159.9
[M-H]- 239.11496 154.0
[M+NH4]+ 258.15606 169.6
[M+K]+ 279.08540 158.5
[M+H-H2O]+ 223.11950 146.7
[M+HCOO]- 285.12044 175.1
[M+CH3COO]- 299.13609 194.3
[M+Na-2H]- 261.09691 155.2
[M]+ 240.12169 153.6
[M]- 240.12279 153.6
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