CID 492323

Chembl1790304

Structural Information

Molecular Formula
C25H41N5O9S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C25H41N5O9S/c1-6-13(4)20(29-21(34)15(10-18(32)33)26-14(5)31)23(36)28-19(12(2)3)24(37)30-9-7-8-17(30)22(35)27-16(11-40)25(38)39/h12-13,15-17,19-20,40H,6-11H2,1-5H3,(H,26,31)(H,27,35)(H,28,36)(H,29,34)(H,32,33)(H,38,39)/t13-,15-,16-,17-,19-,20-/m0/s1
InChIKey
UHSBDWIIEICNLO-SWEGMTMGSA-N
Compound name
(3S)-3-acetamido-4-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

587.2625 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.26978 234.3
[M+Na]+ 610.25172 250.0
[M-H]- 586.25522 249.2
[M+NH4]+ 605.29632 249.7
[M+K]+ 626.22566 244.6
[M+H-H2O]+ 570.25976 237.7
[M+HCOO]- 632.26070 214.9
[M+CH3COO]- 646.27635 265.1
[M+Na-2H]- 608.23717 256.4
[M]+ 587.26195 227.2
[M]- 587.26305 227.2
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.