CID 15959291

Bdbm11244

Structural Information

Molecular Formula
C34H42FN3O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H42FN3O7/c1-4-44-30(40)15-14-28(19-25-16-17-36-32(25)41)37-33(42)26(18-23-10-12-27(35)13-11-23)20-29(39)31(22(2)3)38-34(43)45-21-24-8-6-5-7-9-24/h5-15,22,25-26,28,31H,4,16-21H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)/b15-14+/t25-,26+,28+,31-/m0/s1
InChIKey
NPKSFKZRNUBNHK-JNOQTPQISA-N
Compound name
ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-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

1
References

0
Patents

623.30066 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.30794 249.8
[M+Na]+ 646.28988 244.3
[M-H]- 622.29338 252.7
[M+NH4]+ 641.33448 248.4
[M+K]+ 662.26382 242.2
[M+H-H2O]+ 606.29792 238.3
[M+HCOO]- 668.29886 259.4
[M+CH3COO]- 682.31451 266.6
[M+Na-2H]- 644.27533 237.5
[M]+ 623.30011 248.6
[M]- 623.30121 248.6
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.