CID 3008533

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-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
C39H66N6O11
SMILES
CCCC(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)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/C39H66N6O11/c1-8-14-31(47)26(10-3)41-36(53)29(20-25-15-12-11-13-16-25)44-39(56)34(23(6)9-2)45-38(55)28(19-22(4)5)43-35(52)27(17-18-32(48)49)42-37(54)30(21-33(50)51)40-24(7)46/h22-23,25-30,34H,8-21H2,1-7H3,(H,40,46)(H,41,53)(H,42,54)(H,43,52)(H,44,56)(H,45,55)(H,48,49)(H,50,51)/t23-,26+,27-,28+,29+,30+,34+/m1/s1
InChIKey
WUZMQHIDCXLINJ-WCBLUOJNSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-4-oxoheptan-3-yl]amino]propan-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

794.47894 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.48622 272.9
[M+Na]+ 817.46816 268.2
[M-H]- 793.47166 278.2
[M+NH4]+ 812.51276 274.5
[M+K]+ 833.44210 262.9
[M+H-H2O]+ 777.47620 250.8
[M+HCOO]- 839.47714 275.0
[M+CH3COO]- 853.49279 311.2
[M+Na-2H]- 815.45361 312.0
[M]+ 794.47839 308.7
[M]- 794.47949 308.7
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.