CID 3059624

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((6-(4-((2-(acetylamino)-1-oxopropyl)amino)phenyl)-1,2-dihydro-2-oxo-3-pyridinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2s-(2-alpha,5-alpha,6-beta(s*(r*))))-

Structural Information

Molecular Formula
C33H34N6O9S
SMILES
CC(C(=O)NC1=CC=C(C=C1)C2=CC=C(C(=O)N2)C(=O)NC(C3=CC=C(C=C3)O)C(=O)N[C@@H]4[C@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)O)NC(=O)C
InChI
InChI=1S/C33H34N6O9S/c1-15(34-16(2)40)26(42)35-19-9-5-17(6-10-19)22-14-13-21(27(43)36-22)28(44)37-23(18-7-11-20(41)12-8-18)29(45)38-24-30(46)39-25(32(47)48)33(3,4)49-31(24)39/h5-15,23-25,31,41H,1-4H3,(H,34,40)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48)/t15?,23?,24-,25-,31-/m0/s1
InChIKey
JDOIOLSYLPOLNV-NUHGIWGHSA-N
Compound name
(2S,5S,6S)-6-[[2-[[6-[4-(2-acetamidopropanoylamino)phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.2108 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.21808 251.5
[M+Na]+ 713.20002 257.7
[M-H]- 689.20352 252.7
[M+NH4]+ 708.24462 255.1
[M+K]+ 729.17396 249.2
[M+H-H2O]+ 673.20806 231.9
[M+HCOO]- 735.20900 256.2
[M+CH3COO]- 749.22465 283.9
[M+Na-2H]- 711.18547 273.1
[M]+ 690.21025 286.0
[M]- 690.21135 286.0
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.