CID 10460379

Hdac inhibitor

Structural Information

Molecular Formula
C28H39N5O7
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C28H39N5O7/c1-16(2)12-23(31-19(5)35)27(38)30-15-25(36)33-22(8-6-7-11-29-18(4)34)28(39)32-20-9-10-21-17(3)13-26(37)40-24(21)14-20/h9-10,13-14,16,22-23H,6-8,11-12,15H2,1-5H3,(H,29,34)(H,30,38)(H,31,35)(H,32,39)(H,33,36)/t22-,23-/m0/s1
InChIKey
YLJRILGAXBHXDZ-GOTSBHOMSA-N
Compound name
(2S)-6-acetamido-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

557.285 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.29228 233.8
[M+Na]+ 580.27422 234.7
[M+NH4]+ 575.31882 252.3
[M+K]+ 596.24816 234.6
[M-H]- 556.27772 233.4
[M+Na-2H]- 578.25967 230.3
[M]+ 557.28445 232.5
[M]- 557.28555 232.5
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