CID 15959293

Bdbm11248

Structural Information

Molecular Formula
C33H41FN4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H41FN4O7/c1-4-44-28(39)15-14-26(19-24-16-17-35-30(24)40)36-31(41)27(18-22-10-12-25(34)13-11-22)37-32(42)29(21(2)3)38-33(43)45-20-23-8-6-5-7-9-23/h5-15,21,24,26-27,29H,4,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b15-14+/t24-,26+,27-,29-/m0/s1
InChIKey
DPLBSAHOVYLEQM-GNDHVGONSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.2959 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30318 248.0
[M+Na]+ 647.28512 242.0
[M-H]- 623.28862 251.1
[M+NH4]+ 642.32972 246.3
[M+K]+ 663.25906 240.7
[M+H-H2O]+ 607.29316 236.3
[M+HCOO]- 669.29410 259.0
[M+CH3COO]- 683.30975 268.8
[M+Na-2H]- 645.27057 237.1
[M]+ 624.29535 245.7
[M]- 624.29645 245.7
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.