CID 25108681

Z-ietd-fmk

Structural Information

Molecular Formula
C30H43FN4O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C30H43FN4O11/c1-6-17(2)25(35-30(43)46-16-19-10-8-7-9-11-19)28(41)32-20(12-13-23(38)44-4)27(40)34-26(18(3)36)29(42)33-21(22(37)15-31)14-24(39)45-5/h7-11,17-18,20-21,25-26,36H,6,12-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)/t17-,18+,20-,21-,25-,26-/m0/s1
InChIKey
PHLCQASLWHYEMX-DEKIMQJDSA-N
Compound name
methyl (4S)-5-[[(2S,3R)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

180
References

85
Patents

654.29126 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.29854 238.3
[M+Na]+ 677.28048 254.1
[M-H]- 653.28398 256.7
[M+NH4]+ 672.32508 257.7
[M+K]+ 693.25442 248.9
[M+H-H2O]+ 637.28852 243.1
[M+HCOO]- 699.28946 220.5
[M+CH3COO]- 713.30511 278.3
[M+Na-2H]- 675.26593 231.9
[M]+ 654.29071 231.1
[M]- 654.29181 231.1
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