CID 162931

Glumitan

Structural Information

Molecular Formula
C15H19N3O4
SMILES
C1=CC2=C(C=C1O)C(=CN2)CCNC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C15H19N3O4/c16-12(2-4-14(20)21)15(22)17-6-5-9-8-18-13-3-1-10(19)7-11(9)13/h1,3,7-8,12,18-19H,2,4-6,16H2,(H,17,22)(H,20,21)/t12-/m0/s1
InChIKey
PXVPGFYFKPPHEI-LBPRGKRZSA-N
Compound name
(4S)-4-amino-5-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

305.13754 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 169.4
[M+Na]+ 328.12676 174.3
[M-H]- 304.13026 168.3
[M+NH4]+ 323.17136 182.6
[M+K]+ 344.10070 170.4
[M+H-H2O]+ 288.13480 162.3
[M+HCOO]- 350.13574 187.7
[M+CH3COO]- 364.15139 203.0
[M+Na-2H]- 326.11221 170.0
[M]+ 305.13699 168.0
[M]- 305.13809 168.0
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