CID 216199

37181-65-0

Structural Information

Molecular Formula
C15H22N2O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)O)C(=O)O)N
InChI
InChI=1S/C15H22N2O5/c1-8(2)5-10(16)14(20)17-11(15(21)22)6-9-3-4-12(18)13(19)7-9/h3-4,7-8,10-11,18-19H,5-6,16H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-/m0/s1
InChIKey
GSNBAVYBIMKAPU-QWRGUYRKSA-N
Compound name
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

310.15286 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16014 173.8
[M+Na]+ 333.14208 176.2
[M-H]- 309.14558 172.4
[M+NH4]+ 328.18668 185.1
[M+K]+ 349.11602 174.9
[M+H-H2O]+ 293.15012 166.9
[M+HCOO]- 355.15106 189.6
[M+CH3COO]- 369.16671 207.4
[M+Na-2H]- 331.12753 169.4
[M]+ 310.15231 171.0
[M]- 310.15341 171.0
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

patents stripe