CID 6478680

Chembl341797

Structural Information

Molecular Formula
C29H37N5O7
SMILES
CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OC2CCCCC2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C
InChI
InChI=1S/C29H37N5O7/c1-3-24(34-15-7-10-22(29(34)39)32-27(37)23-16-18(2)41-33-23)28(38)31-20(17-19-13-14-30-26(19)36)11-12-25(35)40-21-8-5-4-6-9-21/h7,10-12,15-16,19-21,24H,3-6,8-9,13-14,17H2,1-2H3,(H,30,36)(H,31,38)(H,32,37)/b12-11+/t19-,20+,24-/m0/s1
InChIKey
MQLVPCIFKRUJFP-YIWALVRKSA-N
Compound name
cyclohexyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

567.2693 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27658 231.2
[M+Na]+ 590.25852 228.1
[M-H]- 566.26202 238.3
[M+NH4]+ 585.30312 230.1
[M+K]+ 606.23246 226.4
[M+H-H2O]+ 550.26656 220.5
[M+HCOO]- 612.26750 240.6
[M+CH3COO]- 626.28315 254.4
[M+Na-2H]- 588.24397 221.5
[M]+ 567.26875 227.8
[M]- 567.26985 227.8
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.