CID 11222144

(3s)-3,7-bis({[(tert-butoxy)carbonyl]amino})heptanoic acid

Structural Information

Molecular Formula
C17H32N2O6
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H32N2O6/c1-16(2,3)24-14(22)18-10-8-7-9-12(11-13(20)21)19-15(23)25-17(4,5)6/h12H,7-11H2,1-6H3,(H,18,22)(H,19,23)(H,20,21)/t12-/m0/s1
InChIKey
PHOMBNRVJNRAAP-LBPRGKRZSA-N
Compound name
(3S)-3,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.22604 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23332 187.8
[M+Na]+ 383.21526 189.0
[M-H]- 359.21876 199.0
[M+NH4]+ 378.25986 199.6
[M+K]+ 399.18920 190.0
[M+H-H2O]+ 343.22330 181.9
[M+HCOO]- 405.22424 199.3
[M+CH3COO]- 419.23989 217.5
[M+Na-2H]- 381.20071 187.2
[M]+ 360.22549 192.0
[M]- 360.22659 192.0
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