CID 504170

1-[[(1r)-2-[(2s)-2-(tert-butoxycarbonylamino)propanoyl]cyclopentanecarbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C18H28N2O6
SMILES
C[C@@H](C(=O)C1CCC[C@H]1C(=O)NC2(CC2)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H28N2O6/c1-10(19-16(25)26-17(2,3)4)13(21)11-6-5-7-12(11)14(22)20-18(8-9-18)15(23)24/h10-12H,5-9H2,1-4H3,(H,19,25)(H,20,22)(H,23,24)/t10-,11?,12+/m0/s1
InChIKey
DBQMVEUGAVLRSY-ASKATJPDSA-N
Compound name
1-[[(1R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]cyclopentanecarbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.19473 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20201 178.6
[M+Na]+ 391.18395 181.4
[M-H]- 367.18745 183.5
[M+NH4]+ 386.22855 188.2
[M+K]+ 407.15789 180.1
[M+H-H2O]+ 351.19199 175.1
[M+HCOO]- 413.19293 194.0
[M+CH3COO]- 427.20858 219.1
[M+Na-2H]- 389.16940 176.9
[M]+ 368.19418 180.9
[M]- 368.19528 180.9
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.