CID 497561

(4s)-4-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(5-hydroxy-5-oxo-pentanoyl)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
C26H40N4O12S
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)CCCC(=O)O
InChI
InChI=1S/C26H40N4O12S/c31-18(7-4-8-19(32)33)30-22(14-5-2-1-3-6-14)25(40)28-16(10-12-21(36)37)23(38)27-15(9-11-20(34)35)24(39)29-17(13-43)26(41)42/h14-17,22,43H,1-13H2,(H,27,38)(H,28,40)(H,29,39)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,41,42)/t15-,16-,17-,22-/m0/s1
InChIKey
FFOQQOMQKGIRBV-DOWNOZBLSA-N
Compound name
(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-(4-carboxybutanoylamino)-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

632.2363 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.24358 230.6
[M+Na]+ 655.22552 229.0
[M-H]- 631.22902 251.6
[M+NH4]+ 650.27012 248.3
[M+K]+ 671.19946 224.3
[M+H-H2O]+ 615.23356 211.8
[M+HCOO]- 677.23450 218.5
[M+CH3COO]- 691.25015 267.7
[M+Na-2H]- 653.21097 262.9
[M]+ 632.23575 259.8
[M]- 632.23685 259.8
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.