CID 3059606

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((6-(4-(((1-acetyl-4-(formyloxy)-2-pyrrolidinyl)carbonyl)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*(2r*,4s*))))-

Structural Information

Molecular Formula
C36H36N6O11S
SMILES
CC(=O)N1C[C@@H](CC1C(=O)NC2=CC=C(C=C2)C3=CC=C(C(=O)N3)C(=O)NC(C4=CC=C(C=C4)O)C(=O)N[C@H]5[C@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O)OC=O
InChI
InChI=1S/C36H36N6O11S/c1-17(44)41-15-22(53-16-43)14-25(41)31(48)37-20-8-4-18(5-9-20)24-13-12-23(29(46)38-24)30(47)39-26(19-6-10-21(45)11-7-19)32(49)40-27-33(50)42-28(35(51)52)36(2,3)54-34(27)42/h4-13,16,22,25-28,34,45H,14-15H2,1-3H3,(H,37,48)(H,38,46)(H,39,47)(H,40,49)(H,51,52)/t22-,25?,26?,27-,28+,34+/m1/s1
InChIKey
XOVPYDZOXMUTRX-ILJCPXIBSA-N
Compound name
(2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]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

760.21625 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.22353 256.0
[M+Na]+ 783.20547 262.3
[M-H]- 759.20897 256.5
[M+NH4]+ 778.25007 259.1
[M+K]+ 799.17941 255.1
[M+H-H2O]+ 743.21351 236.1
[M+HCOO]- 805.21445 260.1
[M+CH3COO]- 819.23010 263.3
[M+Na-2H]- 781.19092 270.1
[M]+ 760.21570 284.6
[M]- 760.21680 284.6
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.