CID 6478688

Chembl342122

Structural Information

Molecular Formula
C26H33N5O7
SMILES
CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OC(C)C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C26H33N5O7/c1-5-21(31-12-6-7-19(26(31)36)29-24(34)20-13-16(4)38-30-20)25(35)28-18(8-9-22(32)37-15(2)3)14-17-10-11-27-23(17)33/h6-9,12-13,15,17-18,21H,5,10-11,14H2,1-4H3,(H,27,33)(H,28,35)(H,29,34)/b9-8+/t17-,18+,21-/m0/s1
InChIKey
WZMITLROVZADFI-ACARUREPSA-N
Compound name
propan-2-yl (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

0
Patents

527.238 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.24528 224.6
[M+Na]+ 550.22722 224.5
[M-H]- 526.23072 230.0
[M+NH4]+ 545.27182 226.0
[M+K]+ 566.20116 223.6
[M+H-H2O]+ 510.23526 215.0
[M+HCOO]- 572.23620 237.2
[M+CH3COO]- 586.25185 248.9
[M+Na-2H]- 548.21267 215.6
[M]+ 527.23745 226.3
[M]- 527.23855 226.3
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

No patent data available for this compound.