CID 97550238

Cb-25-i

Structural Information

Molecular Formula
C12H20N4O6
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)[C@H]1[C@@H](O1)C(=O)N)N
InChI
InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t5-,6-,7+,8+/m0/s1
InChIKey
HCGFOSJNUODEOH-RULNZFCNSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-[[(2R,3R)-3-carbamoyloxirane-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

316.13828 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14556 166.9
[M+Na]+ 339.12750 170.2
[M-H]- 315.13100 169.5
[M+NH4]+ 334.17210 172.7
[M+K]+ 355.10144 169.5
[M+H-H2O]+ 299.13554 159.8
[M+HCOO]- 361.13648 184.8
[M+CH3COO]- 375.15213 219.3
[M+Na-2H]- 337.11295 163.0
[M]+ 316.13773 167.6
[M]- 316.13883 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.