CID 21116991

Ns00054102

Structural Information

Molecular Formula
C15H19N3O4
SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CO)N
InChI
InChI=1S/C15H19N3O4/c1-22-15(21)13(18-14(20)11(16)8-19)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7,11,13,17,19H,6,8,16H2,1H3,(H,18,20)/t11-,13-/m0/s1
InChIKey
ZGPGEVLZOGOVND-AAEUAGOBSA-N
Compound name
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.13754 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.144816 170.0
[M+Na]+ 328.126758 174.3
[M-H]- 304.130264 170.1
[M+NH4]+ 323.171363 183.6
[M+K]+ 344.100698 171.6
[M+H-H2O]+ 288.134800 162.6
[M+HCOO]- 350.135741 188.9
[M+CH3COO]- 364.151391 204.1
[M+Na-2H]- 326.112206 170.5
[M]+ 305.13699142 169.3
[M]- 305.13808858 169.3
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.