CID 497478

(4s)-4-[n-((1s)-1-{n-[(1s)-2-((2s)-2-{[(5s,1r)-8-ethyl-6-(methylsulfonyl)-7-oxo-2,6-diazabicyclo[3.3.0]oct-2-yl]oxycarbonyl}pyrrolidinyl)-1-(methylethyl)-2-oxoethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-4-(acetylamino)butanoic acid

Structural Information

Molecular Formula
C30H46N6O13S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C30H46N6O13S/c1-6-17-25-20(36(28(17)44)50(5,47)48)11-13-35(25)49-30(46)21-8-7-12-34(21)29(45)24(15(2)3)33-27(43)19(14-23(40)41)32-26(42)18(31-16(4)37)9-10-22(38)39/h15,17-21,24-25H,6-14H2,1-5H3,(H,31,37)(H,32,42)(H,33,43)(H,38,39)(H,40,41)/t17?,18-,19-,20-,21-,24-,25+/m0/s1
InChIKey
YWXGOJAXMWAXOI-LHPSYUEHSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3aS,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]oxycarbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-acetamido-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.28436 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.29164 235.3
[M+Na]+ 753.27358 235.3
[M-H]- 729.27708 236.7
[M+NH4]+ 748.31818 236.9
[M+K]+ 769.24752 234.8
[M+H-H2O]+ 713.28162 216.4
[M+HCOO]- 775.28256 238.2
[M+CH3COO]- 789.29821 284.4
[M+Na-2H]- 751.25903 248.9
[M]+ 730.28381 258.3
[M]- 730.28491 258.3
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.