CID 6478586

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

Structural Information

Molecular Formula
C40H61N7O11S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)/C=C/C2=NC=CS2)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/C40H61N7O11S/c1-7-23(5)34(39(57)47-35(25-12-10-9-11-13-25)40(58)43-26(8-2)30(49)15-16-31-41-18-19-59-31)46-38(56)28(20-22(3)4)45-36(54)27(14-17-32(50)51)44-37(55)29(21-33(52)53)42-24(6)48/h15-16,18-19,22-23,25-29,34-35H,7-14,17,20-21H2,1-6H3,(H,42,48)(H,43,58)(H,44,55)(H,45,54)(H,46,56)(H,47,57)(H,50,51)(H,52,53)/b16-15+/t23-,26-,27+,28-,29-,34-,35-/m0/s1
InChIKey
OTCQFACNXFKKPU-PFMBJCDVSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxo-6-(1,3-thiazol-2-yl)hex-5-en-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

847.415 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.42228 277.6
[M+Na]+ 870.40422 275.3
[M-H]- 846.40772 283.8
[M+NH4]+ 865.44882 280.4
[M+K]+ 886.37816 271.5
[M+H-H2O]+ 830.41226 254.9
[M+HCOO]- 892.41320 280.6
[M+CH3COO]- 906.42885 313.7
[M+Na-2H]- 868.38967 311.6
[M]+ 847.41445 320.0
[M]- 847.41555 320.0
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.