CID 6478583

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-cyclohexyl-2-[[(e,1s)-1-ethyl-2-hydroxy-8-methyl-non-3-enyl]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(/C=C/CCCC(C)C)O)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/h16,20,25-27,29-34,37-38,51H,9-15,17-19,21-24H2,1-8H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/b20-16+/t27-,30-,31+,32-,33-,34?,37-,38-/m0/s1
InChIKey
JNTFGUGBDVWUDZ-OIIQQWALSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(E,3S)-4-hydroxy-10-methylundec-5-en-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

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.54884 282.9
[M+Na]+ 873.53078 277.8
[M-H]- 849.53428 288.8
[M+NH4]+ 868.57538 284.5
[M+K]+ 889.50472 272.4
[M+H-H2O]+ 833.53882 260.2
[M+HCOO]- 895.53976 284.8
[M+CH3COO]- 909.55541 319.1
[M+Na-2H]- 871.51623 323.0
[M]+ 850.54101 319.3
[M]- 850.54211 319.3
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.