CID 3059622

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((6-(4-((4-(acetylamino)-1-oxobutyl)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*)))-

Structural Information

Molecular Formula
C34H36N6O9S
SMILES
CC(=O)NCCCC(=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
InChI
InChI=1S/C34H36N6O9S/c1-17(41)35-16-4-5-24(43)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(42)13-9-19)30(46)39-26-31(47)40-27(33(48)49)34(2,3)50-32(26)40/h6-15,25-27,32,42H,4-5,16H2,1-3H3,(H,35,41)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,48,49)/t25?,26-,27+,32-/m1/s1
InChIKey
LGUIBFSYKGWZFO-VKQYACRJSA-N
Compound name
(2S,5R,6R)-6-[[2-[[6-[4-(4-acetamidobutanoylamino)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

704.22644 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.23372 254.4
[M+Na]+ 727.21566 259.6
[M+NH4]+ 722.26026 258.3
[M+K]+ 743.18960 255.8
[M-H]- 703.21916 252.3
[M+Na-2H]- 725.20111 272.0
[M]+ 704.22589 256.7
[M]- 704.22699 256.7
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.