CID 6478679

Chembl140064

Structural Information

Molecular Formula
C30H35N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC#C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)/C=C/C(=O)OC4CCCCC4
InChI
InChI=1S/C30H35N5O7/c1-3-8-25(35-16-7-11-23(30(35)40)33-28(38)24-17-19(2)42-34-24)29(39)32-21(18-20-14-15-31-27(20)37)12-13-26(36)41-22-9-5-4-6-10-22/h1,7,11-13,16-17,20-22,25H,4-6,8-10,14-15,18H2,2H3,(H,31,37)(H,32,39)(H,33,38)/b13-12+/t20-,21+,25-/m0/s1
InChIKey
DIZWVBXKVFGDHD-XSAOTLCTSA-N
Compound name
cyclohexyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

577.25366 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26094 234.2
[M+Na]+ 600.24288 233.9
[M-H]- 576.24638 236.6
[M+NH4]+ 595.28748 231.6
[M+K]+ 616.21682 228.7
[M+H-H2O]+ 560.25092 216.7
[M+HCOO]- 622.25186 237.9
[M+CH3COO]- 636.26751 255.8
[M+Na-2H]- 598.22833 222.9
[M]+ 577.25311 224.4
[M]- 577.25421 224.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.