CID 15959292

Bdbm11246

Structural Information

Molecular Formula
C34H43N3O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)CC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H43N3O7/c1-4-43-30(39)16-15-28(20-26-17-18-35-32(26)40)36-33(41)27(19-24-11-7-5-8-12-24)21-29(38)31(23(2)3)37-34(42)44-22-25-13-9-6-10-14-25/h5-16,23,26-28,31H,4,17-22H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)/b16-15+/t26-,27+,28+,31-/m0/s1
InChIKey
NNUSBUJYBPVXNX-MPJJSOSNSA-N
Compound name
ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

605.3101 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.31738 247.1
[M+Na]+ 628.29932 240.5
[M-H]- 604.30282 250.9
[M+NH4]+ 623.34392 246.1
[M+K]+ 644.27326 238.9
[M+H-H2O]+ 588.30736 236.2
[M+HCOO]- 650.30830 257.6
[M+CH3COO]- 664.32395 262.8
[M+Na-2H]- 626.28477 235.9
[M]+ 605.30955 246.4
[M]- 605.31065 246.4
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

No patent data available for this compound.