CID 6473801

3-(2-hydroxyethylidene)-2-(benzylleucylphenylalanylcarbonyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane

Structural Information

Molecular Formula
C30H35N3O7
SMILES
CC(C)CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3/C(=C/CO)/OC4N3C(=O)C4
InChI
InChI=1S/C30H35N3O7/c1-19(2)15-23(30(38)39-18-21-11-7-4-8-12-21)32-28(36)22(16-20-9-5-3-6-10-20)31-29(37)27-24(13-14-34)40-26-17-25(35)33(26)27/h3-13,19,22-23,26-27,34H,14-18H2,1-2H3,(H,31,37)(H,32,36)/b24-13-
InChIKey
HEKYDBCEXKOCIA-CFRMEGHHSA-N
Compound name
benzyl 2-[[2-[[(3Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.2475 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.25478 238.8
[M+Na]+ 572.23672 233.6
[M-H]- 548.24022 244.3
[M+NH4]+ 567.28132 233.7
[M+K]+ 588.21066 236.6
[M+H-H2O]+ 532.24476 222.0
[M+HCOO]- 594.24570 248.4
[M+CH3COO]- 608.26135 255.5
[M+Na-2H]- 570.22217 230.1
[M]+ 549.24695 247.5
[M]- 549.24805 247.5
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.