CID 9576896

Ro 09-1428

Structural Information

Molecular Formula
C31H31N11O10S3
SMILES
CC1=NC2=NC(=NN2C(=C1)SCC3=C(N4C(C(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)CO
InChI
InChI=1S/C31H31N11O10S3/c1-12-6-19(42-30(33-12)35-18(8-43)39-42)53-9-14-10-54-26-21(25(48)41(26)22(14)27(49)50)36-24(47)20(15-11-55-29(32)34-15)40-52-31(2,3)28(51)38-37-23(46)13-4-5-16(44)17(45)7-13/h4-7,11,21,26,43-45H,8-10H2,1-3H3,(H2,32,34)(H,36,47)(H,37,46)(H,38,51)(H,49,50)/b40-20+
InChIKey
CCOFMFVZORWSAE-KPRPFPDJSA-N
Compound name
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-(hydroxymethyl)-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

3
References

0
Patents

813.1417 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.14898 268.4
[M+Na]+ 836.13092 277.5
[M-H]- 812.13442 264.8
[M+NH4]+ 831.17552 271.7
[M+K]+ 852.10486 269.0
[M+H-H2O]+ 796.13896 251.4
[M+HCOO]- 858.13990 272.2
[M+CH3COO]- 872.15555 274.7
[M+Na-2H]- 834.11637 275.8
[M]+ 813.14115 304.5
[M]- 813.14225 304.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.