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

1
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

patents stripe