CID 10343747

Yvad-cho

Structural Information

Molecular Formula
C21H30N4O7
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C21H30N4O7/c1-11(2)18(25-20(31)16(22)8-13-4-6-15(27)7-5-13)21(32)23-12(3)19(30)24-14(10-26)9-17(28)29/h4-7,10-12,14,16,18,27H,8-9,22H2,1-3H3,(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t12-,14-,16-,18-/m0/s1
InChIKey
HWLANCVZPRATJR-GKEYINFOSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

158
Patents

450.21146 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21874 204.1
[M+Na]+ 473.20068 203.1
[M+NH4]+ 468.24528 223.4
[M+K]+ 489.17462 223.3
[M-H]- 449.20418 227.5
[M+Na-2H]- 471.18613 200.2
[M]+ 450.21091 201.3
[M]- 450.21201 201.3
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