CID 44294997

Yil zwitterion

Structural Information

Molecular Formula
C21H33N3O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13-,16-,17-,18-/m0/s1
InChIKey
HVPPEXXUDXAPOM-MGHWNKPDSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7971
Patents

407.24203 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.24931 203.1
[M+Na]+ 430.23125 201.3
[M-H]- 406.23475 201.9
[M+NH4]+ 425.27585 210.3
[M+K]+ 446.20519 201.3
[M+H-H2O]+ 390.23929 195.0
[M+HCOO]- 452.24023 216.8
[M+CH3COO]- 466.25588 233.0
[M+Na-2H]- 428.21670 193.9
[M]+ 407.24148 200.5
[M]- 407.24258 200.5
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