CID 3010060

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-1-(ethylsulfanylmethyl)-2-hydroxy-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C37H62N6O12S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CSCC)C(=O)O)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/C37H62N6O12S/c1-7-21(5)31(36(53)41-26(17-23-12-10-9-11-13-23)33(50)42-28(37(54)55)19-56-8-2)43-35(52)25(16-20(3)4)40-32(49)24(14-15-29(45)46)39-34(51)27(18-30(47)48)38-22(6)44/h20-21,23-28,31H,7-19H2,1-6H3,(H,38,44)(H,39,51)(H,40,49)(H,41,53)(H,42,50)(H,43,52)(H,45,46)(H,47,48)(H,54,55)/t21-,24-,25+,26+,27+,28+,31+/m1/s1
InChIKey
VETIUKPBHAYZDC-CYRXGXMBSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-ethylsulfanylethyl]amino]-3-cyclohexyl-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

814.4147 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.42198 270.1
[M+Na]+ 837.40392 266.5
[M-H]- 813.40742 275.9
[M+NH4]+ 832.44852 272.4
[M+K]+ 853.37786 261.4
[M+H-H2O]+ 797.41196 249.2
[M+HCOO]- 859.41290 272.9
[M+CH3COO]- 873.42855 309.1
[M+Na-2H]- 835.38937 309.6
[M]+ 814.41415 308.7
[M]- 814.41525 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.