CID 15956473

Chembl203806

Structural Information

Molecular Formula
C38H39N7O8
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)CN6C(=O)C=CN(C6=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C38H39N7O8/c1-24(2)15-18-42-29-8-4-3-7-27(29)39-32(42)22-44-31-10-6-5-9-30(31)43(38(44)53)20-25-11-13-26(14-12-25)21-45-34(47)16-17-41(37(45)52)23-33(46)40-28(36(50)51)19-35(48)49/h3-14,16-17,24,28H,15,18-23H2,1-2H3,(H,40,46)(H,48,49)(H,50,51)/t28-/m0/s1
InChIKey
BJWLWJMNIRZSEE-NDEPHWFRSA-N
Compound name
(2S)-2-[[2-[3-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]methyl]-2,4-dioxopyrimidin-1-yl]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

721.286 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.29328 260.7
[M+Na]+ 744.27522 263.9
[M-H]- 720.27872 268.0
[M+NH4]+ 739.31982 252.8
[M+K]+ 760.24916 259.4
[M+H-H2O]+ 704.28326 248.6
[M+HCOO]- 766.28420 269.3
[M+CH3COO]- 780.29985 282.1
[M+Na-2H]- 742.26067 238.6
[M]+ 721.28545 269.4
[M]- 721.28655 269.4
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