CID 170455499

(4r,5s,6s)-3-[(3s,5s)-5-[(2,3-dihydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C21H25N3O7S
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=C(C(=CC=C4)O)O)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C21H25N3O7S/c1-8-15-14(9(2)25)20(29)24(15)16(21(30)31)18(8)32-10-6-12(22-7-10)19(28)23-11-4-3-5-13(26)17(11)27/h3-5,8-10,12,14-15,22,25-27H,6-7H2,1-2H3,(H,23,28)(H,30,31)/t8-,9-,10+,12+,14-,15-/m1/s1
InChIKey
PWHDKYOVOKHMBL-LCPXPGBISA-N
Compound name
(4R,5S,6S)-3-[(3S,5S)-5-[(2,3-dihydroxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.14133 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.148606 209.1
[M+Na]+ 486.130548 208.8
[M-H]- 462.134054 210.3
[M+NH4]+ 481.175153 209.1
[M+K]+ 502.104488 208.7
[M+H-H2O]+ 446.138590 197.2
[M+HCOO]- 508.139531 211.5
[M+CH3COO]- 522.155181 230.6
[M+Na-2H]- 484.115996 198.3
[M]+ 463.14078142 216.4
[M]- 463.14187858 216.4
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.