CID 3059626

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((6-(4-((2-((aminocarbonyl)amino)-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
C32H33N7O9S
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)N
InChI
InChI=1S/C32H33N7O9S/c1-14(34-31(33)48)24(41)35-17-8-4-15(5-9-17)20-13-12-19(25(42)36-20)26(43)37-21(16-6-10-18(40)11-7-16)27(44)38-22-28(45)39-23(30(46)47)32(2,3)49-29(22)39/h4-14,21-23,29,40H,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,46,47)(H3,33,34,48)/t14?,21?,22-,23+,29-/m1/s1
InChIKey
YSYWLEFCJXWBLQ-ZQOKRPBWSA-N
Compound name
(2S,5R,6R)-6-[[2-[[6-[4-[2-(carbamoylamino)propanoylamino]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

691.20605 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.21333 253.6
[M+Na]+ 714.19527 259.2
[M-H]- 690.19877 254.5
[M+NH4]+ 709.23987 257.1
[M+K]+ 730.16921 252.6
[M+H-H2O]+ 674.20331 233.8
[M+HCOO]- 736.20425 258.1
[M+CH3COO]- 750.21990 261.3
[M+Na-2H]- 712.18072 276.7
[M]+ 691.20550 288.8
[M]- 691.20660 288.8
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.