CID 497556

(4s)-4-[[(2s)-2-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C26H42N4O10S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C1CCCCC1)NC(=O)CCC(=O)O
InChI
InChI=1S/C26H42N4O10S/c1-3-14(2)21(24(37)27-16(9-11-19(32)33)23(36)28-17(13-41)26(39)40)30-25(38)22(15-7-5-4-6-8-15)29-18(31)10-12-20(34)35/h14-17,21-22,41H,3-13H2,1-2H3,(H,27,37)(H,28,36)(H,29,31)(H,30,38)(H,32,33)(H,34,35)(H,39,40)/t14?,16-,17-,21-,22-/m0/s1
InChIKey
CJXYSQVBXXQSFH-OBJMADDZSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-3-methylpentanoyl]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

602.26215 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.26943 235.6
[M+Na]+ 625.25137 246.8
[M-H]- 601.25487 248.2
[M+NH4]+ 620.29597 246.6
[M+K]+ 641.22531 242.1
[M+H-H2O]+ 585.25941 236.9
[M+HCOO]- 647.26035 217.2
[M+CH3COO]- 661.27600 265.3
[M+Na-2H]- 623.23682 226.2
[M]+ 602.26160 226.3
[M]- 602.26270 226.3
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.