CID 3061361

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((2-(4-((2-(acetylamino)-1-oxopropyl)amino)phenyl)-1,4-dihydro-4-oxo-5-pyrimidinyl)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
C32H33N7O9S
SMILES
CC(C(=O)NC1=CC=C(C=C1)C2=NC=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/C32H33N7O9S/c1-14(34-15(2)40)25(42)35-18-9-5-17(6-10-18)24-33-13-20(27(44)38-24)26(43)36-21(16-7-11-19(41)12-8-16)28(45)37-22-29(46)39-23(31(47)48)32(3,4)49-30(22)39/h5-14,21-23,30,41H,1-4H3,(H,34,40)(H,35,42)(H,36,43)(H,37,45)(H,47,48)(H,33,38,44)/t14?,21?,22-,23+,30-/m1/s1
InChIKey
IUYPCULHNREUAE-SEIBGCJWSA-N
Compound name
(2S,5R,6R)-6-[[2-[[2-[4-(2-acetamidopropanoylamino)phenyl]-6-oxo-1H-pyrimidine-5-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

691.20605 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.21333 249.2
[M+Na]+ 714.19527 254.9
[M-H]- 690.19877 248.7
[M+NH4]+ 709.23987 252.2
[M+K]+ 730.16921 245.5
[M+H-H2O]+ 674.20331 229.3
[M+HCOO]- 736.20425 253.3
[M+CH3COO]- 750.21990 256.6
[M+Na-2H]- 712.18072 268.1
[M]+ 691.20550 282.4
[M]- 691.20660 282.4
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.