CID 71308761

Z-val-glu-ile-asp-afc

Structural Information

Molecular Formula
C38H44F3N5O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C38H44F3N5O12/c1-5-20(4)32(36(55)44-26(17-29(49)50)34(53)42-22-11-12-23-24(38(39,40)41)16-30(51)58-27(23)15-22)45-33(52)25(13-14-28(47)48)43-35(54)31(19(2)3)46-37(56)57-18-21-9-7-6-8-10-21/h6-12,15-16,19-20,25-26,31-32H,5,13-14,17-18H2,1-4H3,(H,42,53)(H,43,54)(H,44,55)(H,45,52)(H,46,56)(H,47,48)(H,49,50)/t20-,25-,26-,31-,32-/m0/s1
InChIKey
OEVAAZFKVRJQQH-UXAYAQJLSA-N
Compound name
(4S)-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.2939 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.30118 198.5
[M+Na]+ 842.28312 204.8
[M+NH4]+ 837.32772 205.0
[M+K]+ 858.25706 204.7
[M-H]- 818.28662 199.5
[M+Na-2H]- 840.26857 227.1
[M]+ 819.29335 202.8
[M]- 819.29445 202.8
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.