CID 3074704

160825-49-0

Structural Information

Molecular Formula
C16H27N3O7
SMILES
CC(C)C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)C1C(O1)C(=O)O
InChI
InChI=1S/C16H27N3O7/c1-8(2)7-10(19-14(21)11-12(26-11)16(24)25)13(20)18-6-4-3-5-9(17)15(22)23/h8-12H,3-7,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11?,12?/m0/s1
InChIKey
ZVGQDSFLALZVNS-JYBOHDQNSA-N
Compound name
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1849 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19218 183.7
[M+Na]+ 396.17412 185.6
[M+NH4]+ 391.21872 199.1
[M+K]+ 412.14806 189.3
[M-H]- 372.17762 187.3
[M+Na-2H]- 394.15957 181.7
[M]+ 373.18435 184.9
[M]- 373.18545 184.9
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

No patent data available for this compound.