CID 6320939

(2r,3s)-3-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2-(sulfanylmethyl)hexanedioic acid

Structural Information

Molecular Formula
C28H43N5O15S2
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)[C@@H](CS)C(=O)O
InChI
InChI=1S/C28H43N5O15S2/c1-13(34)29-19(11-23(41)42)27(46)32-17(5-8-22(39)40)25(44)33-18(9-10-50-2)26(45)31-16(4-7-21(37)38)24(43)30-15(3-6-20(35)36)14(12-49)28(47)48/h14-19,49H,3-12H2,1-2H3,(H,29,34)(H,30,43)(H,31,45)(H,32,46)(H,33,44)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,47,48)/t14-,15+,16+,17+,18+,19+/m1/s1
InChIKey
KGKXTBPKPUUVGD-UGCZWRCOSA-N
Compound name
(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(sulfanylmethyl)hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.2197 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.22698 242.1
[M+Na]+ 776.20892 239.8
[M-H]- 752.21242 247.8
[M+NH4]+ 771.25352 244.8
[M+K]+ 792.18286 234.4
[M+H-H2O]+ 736.21696 224.8
[M+HCOO]- 798.21790 246.0
[M+CH3COO]- 812.23355 287.6
[M+Na-2H]- 774.19437 278.5
[M]+ 753.21915 278.3
[M]- 753.22025 278.3
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.