CID 3059632

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((6-(4-((2-(formylamino)-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
C32H32N6O9S
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
InChI
InChI=1S/C32H32N6O9S/c1-15(33-14-39)25(41)34-18-8-4-16(5-9-18)21-13-12-20(26(42)35-21)27(43)36-22(17-6-10-19(40)11-7-17)28(44)37-23-29(45)38-24(31(46)47)32(2,3)48-30(23)38/h4-15,22-24,30,40H,1-3H3,(H,33,39)(H,34,41)(H,35,42)(H,36,43)(H,37,44)(H,46,47)/t15?,22?,23-,24+,30-/m1/s1
InChIKey
WFGKDIKHUOINND-UDDACICBSA-N
Compound name
(2S,5R,6R)-6-[[2-[[6-[4-(2-formamidopropanoylamino)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

676.1951 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.20238 248.9
[M+Na]+ 699.18432 255.2
[M-H]- 675.18782 249.3
[M+NH4]+ 694.22892 252.3
[M+K]+ 715.15826 247.1
[M+H-H2O]+ 659.19236 229.6
[M+HCOO]- 721.19330 253.5
[M+CH3COO]- 735.20895 281.0
[M+Na-2H]- 697.16977 269.6
[M]+ 676.19455 281.3
[M]- 676.19565 281.3
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.