CID 497479

(3s)-3-(n-{(1s)-1-[n-((1s)-1-{[(5s,1r)-8-ethyl-6-(methylsulfonyl)-7-oxo-2,6-diazabicyclo[3.3.0]oct-2-yl]oxycarbonyl}-2-methylpropyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-(acetylamino)propanoic acid

Structural Information

Molecular Formula
C25H41N5O10S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C25H41N5O10S/c1-8-15-21-17(30(24(15)36)41(7,38)39)9-10-29(21)40-25(37)20(13(4)5)28-23(35)19(12(2)3)27-22(34)16(11-18(32)33)26-14(6)31/h12-13,15-17,19-21H,8-11H2,1-7H3,(H,26,31)(H,27,34)(H,28,35)(H,32,33)/t15?,16-,17-,19-,20-,21+/m0/s1
InChIKey
BGUVMEFRJJYFOW-QPHJRFCYSA-N
Compound name
(3S)-4-[[(2S)-1-[[(2S)-1-[[(3aS,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-acetamido-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.2574 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.26468 220.5
[M+Na]+ 626.24662 222.4
[M-H]- 602.25012 254.5
[M+NH4]+ 621.29122 257.2
[M+K]+ 642.22056 218.6
[M+H-H2O]+ 586.25466 203.3
[M+HCOO]- 648.25560 235.4
[M+CH3COO]- 662.27125 266.2
[M+Na-2H]- 624.23207 239.1
[M]+ 603.25685 246.8
[M]- 603.25795 246.8
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.