CID 10126114

551936-17-5

Structural Information

Molecular Formula
C16H27N3O6
SMILES
C1CCC(CC1)C[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)O)N
InChI
InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)/t11-,12-/m1/s1
InChIKey
CNDMSQXUUIBFPE-VXGBXAGGSA-N
Compound name
(4R)-4-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

357.18997 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.19725 183.5
[M+Na]+ 380.17919 180.5
[M-H]- 356.18269 181.3
[M+NH4]+ 375.22379 192.0
[M+K]+ 396.15313 180.6
[M+H-H2O]+ 340.18723 175.6
[M+HCOO]- 402.18817 196.8
[M+CH3COO]- 416.20382 217.9
[M+Na-2H]- 378.16464 177.5
[M]+ 357.18942 176.4
[M]- 357.19052 176.4
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

patents stripe