CID 497557

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

Structural Information

Molecular Formula
C25H40N4O10S
SMILES
CC(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/C25H40N4O10S/c1-13(2)20(23(36)26-15(8-10-18(31)32)22(35)27-16(12-40)25(38)39)29-24(37)21(14-6-4-3-5-7-14)28-17(30)9-11-19(33)34/h13-16,20-21,40H,3-12H2,1-2H3,(H,26,36)(H,27,35)(H,28,30)(H,29,37)(H,31,32)(H,33,34)(H,38,39)/t15-,16-,20-,21-/m0/s1
InChIKey
RTDPNTCNGTVMEX-LRGYGIHKSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-3-methylbutanoyl]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

588.2465 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.25378 232.3
[M+Na]+ 611.23572 243.6
[M-H]- 587.23922 245.3
[M+NH4]+ 606.28032 243.3
[M+K]+ 627.20966 238.6
[M+H-H2O]+ 571.24376 233.7
[M+HCOO]- 633.24470 214.3
[M+CH3COO]- 647.26035 262.6
[M+Na-2H]- 609.22117 223.3
[M]+ 588.24595 223.0
[M]- 588.24705 223.0
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.