CID 451723

127749-94-4

Structural Information

Molecular Formula
C43H65N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C43H65N7O8/c1-7-29(6)38(42(56)45-24-28(4)5)49-41(55)35-19-14-20-50(35)25-36(51)32(22-30-15-10-8-11-16-30)46-40(54)34(23-37(44)52)47-39(53)33(21-27(2)3)48-43(57)58-26-31-17-12-9-13-18-31/h8-13,15-18,27-29,32-36,38,51H,7,14,19-26H2,1-6H3,(H2,44,52)(H,45,56)(H,46,54)(H,47,53)(H,48,57)(H,49,55)/t29-,32-,33-,34-,35-,36+,38-/m0/s1
InChIKey
NVMCQDQUCMEQEH-MFXWWUJKSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[(2S)-2-[[(2S,3S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

807.48944 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.49672 282.6
[M+Na]+ 830.47866 283.3
[M-H]- 806.48216 287.7
[M+NH4]+ 825.52326 286.0
[M+K]+ 846.45260 278.9
[M+H-H2O]+ 790.48670 258.6
[M+HCOO]- 852.48764 286.2
[M+CH3COO]- 866.50329 313.2
[M+Na-2H]- 828.46411 315.2
[M]+ 807.48889 326.1
[M]- 807.48999 326.1
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

No patent data available for this compound.