CID 506578

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-cyclohexyl-2-[[(1s)-1-ethyl-8-methyl-2-oxo-nonyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C43H74N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)CCCCCC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C43H74N6O11/c1-9-27(7)37(42(59)49-38(29-18-14-12-15-19-29)43(60)45-30(10-2)34(51)20-16-11-13-17-25(3)4)48-41(58)32(23-26(5)6)47-39(56)31(21-22-35(52)53)46-40(57)33(24-36(54)55)44-28(8)50/h25-27,29-33,37-38H,9-24H2,1-8H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/t27-,30-,31+,32-,33-,37-,38-/m0/s1
InChIKey
DPEUBYXKNYKDIW-BYKAUEDESA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.54156 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.54884 284.1
[M+Na]+ 873.53078 279.3
[M-H]- 849.53428 290.2
[M+NH4]+ 868.57538 285.8
[M+K]+ 889.50472 273.2
[M+H-H2O]+ 833.53882 261.6
[M+HCOO]- 895.53976 286.1
[M+CH3COO]- 909.55541 320.9
[M+Na-2H]- 871.51623 324.1
[M]+ 850.54101 321.3
[M]- 850.54211 321.3
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.