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

literature stripe

Patent stripe

patents stripe