CID 132814

Fk-633

Structural Information

Molecular Formula
C20H28N4O7
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCOC1=CC=C(C=C1)C(=N)N
InChI
InChI=1S/C20H28N4O7/c1-11(2)17(20(29)30)24-19(28)14(10-16(26)27)23-15(25)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H,23,25)(H,24,28)(H,26,27)(H,29,30)/t14-,17-/m0/s1
InChIKey
JFCXCBBSUORTNS-YOEHRIQHSA-N
Compound name
(2S)-2-[[(2S)-2-[4-(4-carbamimidoylphenoxy)butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

18
Patents

436.1958 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20308 203.1
[M+Na]+ 459.18502 200.7
[M-H]- 435.18852 201.9
[M+NH4]+ 454.22962 202.1
[M+K]+ 475.15896 201.8
[M+H-H2O]+ 419.19306 194.1
[M+HCOO]- 481.19400 218.8
[M+CH3COO]- 495.20965 239.0
[M+Na-2H]- 457.17047 195.5
[M]+ 436.19525 200.6
[M]- 436.19635 200.6
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