CID 11096867

(3r,4s)-3-{[(tert-butoxy)carbonyl]amino}-4-methylhexanoic acid

Structural Information

Molecular Formula
C12H23NO4
SMILES
CC[C@H](C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO4/c1-6-8(2)9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
InChIKey
CMRZYYUYDQRCEO-DTWKUNHWSA-N
Compound name
(3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

245.1627 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 159.8
[M+Na]+ 268.15192 163.5
[M-H]- 244.15542 158.2
[M+NH4]+ 263.19652 176.2
[M+K]+ 284.12586 164.0
[M+H-H2O]+ 228.15996 154.7
[M+HCOO]- 290.16090 177.1
[M+CH3COO]- 304.17655 195.6
[M+Na-2H]- 266.13737 159.4
[M]+ 245.16215 161.7
[M]- 245.16325 161.7
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

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