CID 6479560

(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-oxo-pent-3-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C39H64N6O11
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)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/C39H64N6O11/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/h8,14,22-23,25-30,34H,9-13,15-21H2,1-7H3,(H,40,46)(H,41,53)(H,42,54)(H,43,52)(H,44,56)(H,45,55)(H,48,49)(H,50,51)/b14-8+/t23-,26+,27-,28+,29+,30+,34+/m1/s1
InChIKey
WAEYXACGEBHJSQ-QSBIMMSTSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(E,3S)-4-oxohept-5-en-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

792.4633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.47058 271.2
[M+Na]+ 815.45252 266.4
[M-H]- 791.45602 276.6
[M+NH4]+ 810.49712 272.9
[M+K]+ 831.42646 261.1
[M+H-H2O]+ 775.46056 249.1
[M+HCOO]- 837.46150 273.4
[M+CH3COO]- 851.47715 310.2
[M+Na-2H]- 813.43797 310.3
[M]+ 792.46275 307.0
[M]- 792.46385 307.0
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.