CID 6479023

Chembl141232

Structural Information

Molecular Formula
C31H37N5O7
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)OC4CCCCCC4
InChI
InChI=1S/C31H37N5O7/c1-3-9-26(36-17-8-12-24(31(36)41)34-29(39)25-18-20(2)43-35-25)30(40)33-22(19-21-15-16-32-28(21)38)13-14-27(37)42-23-10-6-4-5-7-11-23/h1,8,12-14,17-18,21-23,26H,4-7,9-11,15-16,19H2,2H3,(H,32,38)(H,33,40)(H,34,39)/b14-13+/t21-,22+,26-/m0/s1
InChIKey
RYQLEVMCVMDVMJ-KPXWWTHKSA-N
Compound name
cycloheptyl (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

2
Patents

591.2693 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.27658 238.8
[M+Na]+ 614.25852 237.8
[M-H]- 590.26202 242.6
[M+NH4]+ 609.30312 236.0
[M+K]+ 630.23246 237.1
[M+H-H2O]+ 574.26656 220.4
[M+HCOO]- 636.26750 242.5
[M+CH3COO]- 650.28315 255.6
[M+Na-2H]- 612.24397 227.0
[M]+ 591.26875 227.2
[M]- 591.26985 227.2
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