CID 3008534

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-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
C44H76N6O11
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)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/C44H76N6O11/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/h26-28,30-35,39H,9-25H2,1-8H3,(H,45,51)(H,46,58)(H,47,59)(H,48,57)(H,49,61)(H,50,60)(H,53,54)(H,55,56)/t28-,31+,32-,33+,34+,35+,39+/m1/s1
InChIKey
HVFHPQDUZVDSRZ-NEZUXBCESA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-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

864.5572 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.56448 286.7
[M+Na]+ 887.54642 281.9
[M-H]- 863.54992 292.8
[M+NH4]+ 882.59102 288.4
[M+K]+ 903.52036 275.7
[M+H-H2O]+ 847.55446 264.1
[M+HCOO]- 909.55540 288.6
[M+CH3COO]- 923.57105 323.1
[M+Na-2H]- 885.53187 326.8
[M]+ 864.55665 323.8
[M]- 864.55775 323.8
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.