CID 134816958

(2s)-2-[[(2s)-2-acetamido-3-(4-allyloxyphenyl)propanoyl]amino]-6-amino-hexanoic acid

Structural Information

Molecular Formula
C20H29N3O5
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C20H29N3O5/c1-3-12-28-16-9-7-15(8-10-16)13-18(22-14(2)24)19(25)23-17(20(26)27)6-4-5-11-21/h3,7-10,17-18H,1,4-6,11-13,21H2,2H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18-/m0/s1
InChIKey
HZAJJIDDPUJFFF-ROUUACIJSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.21072 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.21800 196.8
[M+Na]+ 414.19994 196.7
[M-H]- 390.20344 196.9
[M+NH4]+ 409.24454 205.4
[M+K]+ 430.17388 194.8
[M+H-H2O]+ 374.20798 187.9
[M+HCOO]- 436.20892 215.4
[M+CH3COO]- 450.22457 228.4
[M+Na-2H]- 412.18539 192.2
[M]+ 391.21017 196.7
[M]- 391.21127 196.7
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.