CID 6479561

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

Structural Information

Molecular Formula
C44H74N6O11
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)/C=C/CCCC(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/C44H74N6O11/c1-9-28(7)39(44(61)49-34(24-30-18-14-12-15-19-30)41(58)46-31(10-2)36(52)20-16-11-13-17-26(3)4)50-43(60)33(23-27(5)6)48-40(57)32(21-22-37(53)54)47-42(59)35(25-38(55)56)45-29(8)51/h16,20,26-28,30-35,39H,9-15,17-19,21-25H2,1-8H3,(H,45,51)(H,46,58)(H,47,59)(H,48,57)(H,49,61)(H,50,60)(H,53,54)(H,55,56)/b20-16+/t28-,31+,32-,33+,34+,35+,39+/m1/s1
InChIKey
HOBPZKHNLWQUNK-NPFCEYTISA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-10-methyl-4-oxoundec-5-en-3-yl]amino]-1-oxopropan-2-yl]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

862.54156 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.54884 285.1
[M+Na]+ 885.53078 280.2
[M-H]- 861.53428 291.3
[M+NH4]+ 880.57538 286.8
[M+K]+ 901.50472 274.0
[M+H-H2O]+ 845.53882 262.5
[M+HCOO]- 907.53976 287.0
[M+CH3COO]- 921.55541 322.2
[M+Na-2H]- 883.51623 325.1
[M]+ 862.54101 322.1
[M]- 862.54211 322.1
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.