CID 9830615

Z-asp-glu-val-asp-fmk

Structural Information

Molecular Formula
C27H35FN4O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C27H35FN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39)/t16-,17-,18-,23-/m0/s1
InChIKey
WZFWAHASLGOYJD-ORQYLMBXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

364
References

0
Patents

626.2236 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.23088 224.9
[M+Na]+ 649.21282 239.0
[M-H]- 625.21632 243.9
[M+NH4]+ 644.25742 240.6
[M+K]+ 665.18676 232.7
[M+H-H2O]+ 609.22086 227.8
[M+HCOO]- 671.22180 205.6
[M+CH3COO]- 685.23745 270.1
[M+Na-2H]- 647.19827 267.5
[M]+ 626.22305 215.7
[M]- 626.22415 215.7
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

No patent data available for this compound.