CID 10256708

Ac-lehd-cho

Structural Information

Molecular Formula
C23H34N6O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C
InChI
InChI=1S/C23H34N6O9/c1-12(2)6-17(26-13(3)31)23(38)28-16(4-5-19(32)33)21(36)29-18(7-14-9-24-11-25-14)22(37)27-15(10-30)8-20(34)35/h9-12,15-18H,4-8H2,1-3H3,(H,24,25)(H,26,31)(H,27,37)(H,28,38)(H,29,36)(H,32,33)(H,34,35)/t15-,16-,17-,18-/m0/s1
InChIKey
LRHHFDQCXBPQLY-XSLAGTTESA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

3
Patents

538.2387 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.24598 225.4
[M+Na]+ 561.22792 237.8
[M+NH4]+ 556.27252 235.2
[M+K]+ 577.20186 235.5
[M-H]- 537.23142 240.5
[M+Na-2H]- 559.21337 236.3
[M]+ 538.23815 232.0
[M]- 538.23925 232.0
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