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

115
Patents

630.2701 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.27738 247.7
[M+Na]+ 653.25932 244.8
[M-H]- 629.26282 242.5
[M+NH4]+ 648.30392 242.3
[M+K]+ 669.23326 244.7
[M+H-H2O]+ 613.26736 236.2
[M+HCOO]- 675.26830 218.7
[M+CH3COO]- 689.28395 274.8
[M+Na-2H]- 651.24477 236.9
[M]+ 630.26955 218.1
[M]- 630.27065 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.