CID 492342

Chembl1790283

Structural Information

Molecular Formula
C31H50N6O12S
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](CCSC)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C31H50N6O12S/c1-7-16(4)25(36-27(44)20(14-23(41)42)34-26(43)19(13-22(39)40)32-17(5)38)29(46)35-24(15(2)3)30(47)37-11-8-9-21(37)28(45)33-18(31(48)49)10-12-50-6/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,32,38)(H,33,45)(H,34,43)(H,35,46)(H,36,44)(H,39,40)(H,41,42)(H,48,49)/t16-,18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
DWKVTHFSJWITIY-DZQZDKHXSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

730.32074 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.32802 250.7
[M+Na]+ 753.30996 248.3
[M-H]- 729.31346 255.8
[M+NH4]+ 748.35456 253.2
[M+K]+ 769.28390 244.7
[M+H-H2O]+ 713.31800 230.8
[M+HCOO]- 775.31894 254.1
[M+CH3COO]- 789.33459 291.3
[M+Na-2H]- 751.29541 282.5
[M]+ 730.32019 287.3
[M]- 730.32129 287.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.