CID 644196

Z-yvad-fmk

Structural Information

Molecular Formula
C31H39FN4O9
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H39FN4O9/c1-18(2)27(30(42)33-19(3)28(40)34-23(25(38)16-32)15-26(39)44-4)36-29(41)24(14-20-10-12-22(37)13-11-20)35-31(43)45-17-21-8-6-5-7-9-21/h5-13,18-19,23-24,27,37H,14-17H2,1-4H3,(H,33,42)(H,34,40)(H,35,43)(H,36,41)/t19-,23-,24-,27-/m0/s1
InChIKey
MVPQJUFFTWWKBT-LBDWYMBGSA-N
Compound name
methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

137
Patents

630.2701 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.277376 247.7
[M+Na]+ 653.259318 244.8
[M-H]- 629.262824 242.5
[M+NH4]+ 648.303923 242.3
[M+K]+ 669.233258 244.7
[M+H-H2O]+ 613.267360 236.2
[M+HCOO]- 675.268301 218.7
[M+CH3COO]- 689.283951 274.8
[M+Na-2H]- 651.244766 236.9
[M]+ 630.26955142 218.1
[M]- 630.27064858 218.1
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.