CID 6478677

Chembl336934

Structural Information

Molecular Formula
C28H37N5O7
SMILES
CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCC(C)(C)C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C28H37N5O7/c1-6-22(33-13-7-8-20(27(33)38)31-25(36)21-14-17(2)40-32-21)26(37)30-19(15-18-11-12-29-24(18)35)9-10-23(34)39-16-28(3,4)5/h7-10,13-14,18-19,22H,6,11-12,15-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)/b10-9+/t18-,19+,22-/m0/s1
InChIKey
UFZISEZLKZBZAO-FRRZSUEUSA-N
Compound name
2,2-dimethylpropyl (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

1
Patents

555.2693 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.27658 232.1
[M+Na]+ 578.25852 231.7
[M-H]- 554.26202 237.5
[M+NH4]+ 573.30312 232.7
[M+K]+ 594.23246 230.7
[M+H-H2O]+ 538.26656 223.0
[M+HCOO]- 600.26750 243.5
[M+CH3COO]- 614.28315 253.3
[M+Na-2H]- 576.24397 225.0
[M]+ 555.26875 234.4
[M]- 555.26985 234.4
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.