CID 6479564

(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-9-methyl-2,3-dioxo-dec-4-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C45H74N6O12
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/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/C45H74N6O12/c1-9-28(7)39(51-44(62)33(23-27(5)6)49-41(59)32(21-22-37(54)55)48-43(61)35(25-38(56)57)46-29(8)52)45(63)50-34(24-30-18-14-12-15-19-30)42(60)47-31(10-2)40(58)36(53)20-16-11-13-17-26(3)4/h16,20,26-28,30-35,39H,9-15,17-19,21-25H2,1-8H3,(H,46,52)(H,47,60)(H,48,61)(H,49,59)(H,50,63)(H,51,62)(H,54,55)(H,56,57)/b20-16+/t28-,31+,32-,33+,34+,35+,39+/m1/s1
InChIKey
WJQMQLHJRVOEAA-NPFCEYTISA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-11-methyl-4,5-dioxododec-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

890.5365 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.54378 288.2
[M+Na]+ 913.52572 282.4
[M-H]- 889.52922 295.1
[M+NH4]+ 908.57032 289.7
[M+K]+ 929.49966 276.1
[M+H-H2O]+ 873.53376 265.2
[M+HCOO]- 935.53470 289.9
[M+CH3COO]- 949.55035 326.1
[M+Na-2H]- 911.51117 328.5
[M]+ 890.53595 324.8
[M]- 890.53705 324.8
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.