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 278.7
[M+Na]+ 842.28312 278.8
[M-H]- 818.28662 284.9
[M+NH4]+ 837.32772 282.1
[M+K]+ 858.25706 271.1
[M+H-H2O]+ 802.29116 258.6
[M+HCOO]- 864.29210 282.6
[M+CH3COO]- 878.30775 310.4
[M+Na-2H]- 840.26857 313.7
[M]+ 819.29335 318.3
[M]- 819.29445 318.3
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

patents stripe