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

literature stripe

Patent stripe

patents stripe