CID 93974477

1234692-59-1

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCC#C)C(=O)O
InChI
InChI=1S/C12H19NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h1,9H,6-8H2,2-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey
ILEWJXYUGXQFLG-VIFPVBQESA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13141 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13869 159.2
[M+Na]+ 264.12063 165.3
[M-H]- 240.12413 157.1
[M+NH4]+ 259.16523 173.8
[M+K]+ 280.09457 164.6
[M+H-H2O]+ 224.12867 148.1
[M+HCOO]- 286.12961 172.3
[M+CH3COO]- 300.14526 199.8
[M+Na-2H]- 262.10608 159.3
[M]+ 241.13086 155.4
[M]- 241.13196 155.4
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

No patent data available for this compound.