CID 108105

Hypoglycin b

Structural Information

Molecular Formula
C12H18N2O5
SMILES
C=C1CC1CC(C(=O)O)NC(=O)CCC(C(=O)O)N
InChI
InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)
InChIKey
UYDZYCPIQSRXKU-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-carboxy-2-(2-methylidenecyclopropyl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

33
Patents

270.12158 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12886 155.9
[M+Na]+ 293.11080 160.8
[M-H]- 269.11430 156.9
[M+NH4]+ 288.15540 165.0
[M+K]+ 309.08474 157.1
[M+H-H2O]+ 253.11884 150.0
[M+HCOO]- 315.11978 173.7
[M+CH3COO]- 329.13543 202.9
[M+Na-2H]- 291.09625 153.1
[M]+ 270.12103 156.4
[M]- 270.12213 156.4
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

patents stripe