CID 9589382

(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C31H29N11O11S3
SMILES
CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N/OC(C)(C)C(=O)NNC(=O)C5=CC(=C(C=C5)O)O)/C6=CSC(=N6)N)SC3)C(=O)O)C(=O)O
InChI
InChI=1S/C31H29N11O11S3/c1-11-6-17(42-30(33-11)36-21(39-42)27(50)51)54-8-13-9-55-25-19(24(47)41(25)20(13)26(48)49)35-23(46)18(14-10-56-29(32)34-14)40-53-31(2,3)28(52)38-37-22(45)12-4-5-15(43)16(44)7-12/h4-7,10,19,25,43-44H,8-9H2,1-3H3,(H2,32,34)(H,35,46)(H,37,45)(H,38,52)(H,48,49)(H,50,51)/b40-18+/t19-,25-/m1/s1
InChIKey
KLYNTNRELYHTCT-MRANZGMHSA-N
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.12103 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.12831 267.5
[M+Na]+ 850.11025 275.9
[M-H]- 826.11375 264.6
[M+NH4]+ 845.15485 270.8
[M+K]+ 866.08419 267.4
[M+H-H2O]+ 810.11829 250.3
[M+HCOO]- 872.11923 271.2
[M+CH3COO]- 886.13488 273.8
[M+Na-2H]- 848.09570 275.6
[M]+ 827.12048 304.4
[M]- 827.12158 304.4
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.