CID 491621

2-[[(1s)-1-cyclohexyl-2-[[(1s)-1-[[(1r)-1-[2-[[2-[[(1s)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3,4,5,6-tetrafluoro-benzoic acid

Structural Information

Molecular Formula
C39H47F4N5O10
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(C2CCCCC2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)C(=O)O
InChI
InChI=1S/C39H47F4N5O10/c1-5-12-22(32(50)35(53)44-18-24(49)47-31(37(56)57)20-13-8-6-9-14-20)45-33(51)23(17-19(2)3)46-38(58)39(4,21-15-10-7-11-16-21)48-34(52)25-26(36(54)55)28(41)30(43)29(42)27(25)40/h6,8-9,13-14,19,21-23,31H,5,7,10-12,15-18H2,1-4H3,(H,44,53)(H,45,51)(H,46,58)(H,47,49)(H,48,52)(H,54,55)(H,56,57)/t22-,23+,31+,39+/m1/s1
InChIKey
KDFPAOWMYHSXNN-KEHXDZCZSA-N
Compound name
2-[[(2S)-1-[[(2S)-1-[[(3R)-1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.3259 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.33318 280.5
[M+Na]+ 844.31512 282.0
[M-H]- 820.31862 286.2
[M+NH4]+ 839.35972 283.9
[M+K]+ 860.28906 272.6
[M+H-H2O]+ 804.32316 258.3
[M+HCOO]- 866.32410 284.4
[M+CH3COO]- 880.33975 313.1
[M+Na-2H]- 842.30057 316.4
[M]+ 821.32535 318.3
[M]- 821.32645 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

No patent data available for this compound.