CID 506577

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

Structural Information

Molecular Formula
C38H64N6O11
SMILES
CCCC(=O)[C@H](CC)NC(=O)[C@H](C1CCCCC1)NC(=O)[C@H]([C@@H](C)CC)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/C38H64N6O11/c1-8-14-29(46)25(10-3)40-38(55)33(24-15-12-11-13-16-24)44-37(54)32(22(6)9-2)43-36(53)27(19-21(4)5)42-34(51)26(17-18-30(47)48)41-35(52)28(20-31(49)50)39-23(7)45/h21-22,24-28,32-33H,8-20H2,1-7H3,(H,39,45)(H,40,55)(H,41,52)(H,42,51)(H,43,53)(H,44,54)(H,47,48)(H,49,50)/t22-,25-,26+,27-,28-,32-,33-/m0/s1
InChIKey
FCGUUSDQRONODY-BFPPUTGHSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxoheptan-3-yl]amino]ethyl]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

780.4633 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.47058 270.2
[M+Na]+ 803.45252 265.5
[M-H]- 779.45602 275.5
[M+NH4]+ 798.49712 271.9
[M+K]+ 819.42646 260.3
[M+H-H2O]+ 763.46056 248.2
[M+HCOO]- 825.46150 272.4
[M+CH3COO]- 839.47715 308.8
[M+Na-2H]- 801.43797 309.3
[M]+ 780.46275 306.1
[M]- 780.46385 306.1
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.