CID 6479563

(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-2,3-dioxo-hex-4-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H64N6O12
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)/C=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/C40H64N6O12/c1-8-14-31(48)35(53)26(10-3)42-37(55)29(20-25-15-12-11-13-16-25)45-40(58)34(23(6)9-2)46-39(57)28(19-22(4)5)44-36(54)27(17-18-32(49)50)43-38(56)30(21-33(51)52)41-24(7)47/h8,14,22-23,25-30,34H,9-13,15-21H2,1-7H3,(H,41,47)(H,42,55)(H,43,56)(H,44,54)(H,45,58)(H,46,57)(H,49,50)(H,51,52)/b14-8+/t23-,26+,27-,28+,29+,30+,34+/m1/s1
InChIKey
MPDQWIQJLSFEQT-QSBIMMSTSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxooct-6-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

820.45825 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.46553 274.4
[M+Na]+ 843.44747 268.8
[M-H]- 819.45097 280.5
[M+NH4]+ 838.49207 275.9
[M+K]+ 859.42141 263.3
[M+H-H2O]+ 803.45551 252.0
[M+HCOO]- 865.45645 276.4
[M+CH3COO]- 879.47210 314.5
[M+Na-2H]- 841.43292 313.8
[M]+ 820.45770 309.9
[M]- 820.45880 309.9
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.