CID 15959298

Bdbm11255

Structural Information

Molecular Formula
C32H37FN4O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C32H37FN4O6/c1-5-42-28(38)16-15-25(18-22-9-7-6-8-10-22)34-30(39)26(19-23-11-13-24(33)14-12-23)35-32(41)29(20(2)3)36-31(40)27-17-21(4)43-37-27/h6-17,20,25-26,29H,5,18-19H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)/b16-15+/t25-,26+,29+/m1/s1
InChIKey
MRDHFZJRJNYFNI-WADMKTPGSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

592.2697 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.27698 247.6
[M+Na]+ 615.25892 244.6
[M-H]- 591.26242 253.9
[M+NH4]+ 610.30352 246.9
[M+K]+ 631.23286 243.9
[M+H-H2O]+ 575.26696 235.4
[M+HCOO]- 637.26790 261.8
[M+CH3COO]- 651.28355 266.6
[M+Na-2H]- 613.24437 238.8
[M]+ 592.26915 249.5
[M]- 592.27025 249.5
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.