CID 497560

(4s)-4-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C25H38N4O12S
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C25H38N4O12S/c30-17(8-11-20(35)36)29-21(13-4-2-1-3-5-13)24(39)27-15(7-10-19(33)34)22(37)26-14(6-9-18(31)32)23(38)28-16(12-42)25(40)41/h13-16,21,42H,1-12H2,(H,26,37)(H,27,39)(H,28,38)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,40,41)/t14-,15-,16-,21-/m0/s1
InChIKey
IVYCBDWZIZLSAG-OSAWLIQMSA-N
Compound name
(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]butanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2207 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.22798 227.7
[M+Na]+ 641.20992 226.1
[M-H]- 617.21342 229.7
[M+NH4]+ 636.25452 245.1
[M+K]+ 657.18386 221.6
[M+H-H2O]+ 601.21796 209.0
[M+HCOO]- 663.21890 215.7
[M+CH3COO]- 677.23455 265.1
[M+Na-2H]- 639.19537 260.0
[M]+ 618.22015 257.0
[M]- 618.22125 257.0
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.