CID 497476

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

Structural Information

Molecular Formula
C27H42N6O13S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)CNC(=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/C27H42N6O13S/c1-6-15-23-18(33(27(15)43)47(5,44)45)9-10-32(23)46-21(39)12-28-26(42)22(13(2)3)31-25(41)17(11-20(37)38)30-24(40)16(29-14(4)34)7-8-19(35)36/h13,15-18,22-23H,6-12H2,1-5H3,(H,28,42)(H,29,34)(H,30,40)(H,31,41)(H,35,36)(H,37,38)/t15?,16-,17-,18-,22-,23+/m0/s1
InChIKey
XYWIFLNLRIHQIK-TWZVJRSUSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(3aS,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]oxy]-2-oxoethyl]amino]-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

690.25305 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.26033 231.2
[M+Na]+ 713.24227 230.5
[M-H]- 689.24577 232.7
[M+NH4]+ 708.28687 232.8
[M+K]+ 729.21621 228.6
[M+H-H2O]+ 673.25031 213.1
[M+HCOO]- 735.25125 234.3
[M+CH3COO]- 749.26690 281.1
[M+Na-2H]- 711.22772 251.7
[M]+ 690.25250 256.2
[M]- 690.25360 256.2
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.