CID 6479025

Chembl139953

Structural Information

Molecular Formula
C27H35N5O7
SMILES
CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OC(C)(C)C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C27H35N5O7/c1-6-21(32-13-7-8-19(26(32)37)30-24(35)20-14-16(2)39-31-20)25(36)29-18(15-17-11-12-28-23(17)34)9-10-22(33)38-27(3,4)5/h7-10,13-14,17-18,21H,6,11-12,15H2,1-5H3,(H,28,34)(H,29,36)(H,30,35)/b10-9+/t17-,18+,21-/m0/s1
InChIKey
OSIDMUNHJLOQSV-BNMFZAHFSA-N
Compound name
tert-butyl (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

541.25366 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.26094 228.0
[M+Na]+ 564.24288 228.1
[M-H]- 540.24638 233.5
[M+NH4]+ 559.28748 229.1
[M+K]+ 580.21682 227.1
[M+H-H2O]+ 524.25092 219.0
[M+HCOO]- 586.25186 239.7
[M+CH3COO]- 600.26751 250.5
[M+Na-2H]- 562.22833 221.3
[M]+ 541.25311 230.0
[M]- 541.25421 230.0
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.