CID 9574835

[3-((hydroxyimino)ethyl)phenyl]methyl 5-((2s)-6,8-diaza-6,8-bis{[3-((hydroxyimino)ethyl)phenyl]methyl}-7-oxo-3-thiabicyclo[3.3.0]oct-2-yl)pentanoate

Structural Information

Molecular Formula
C37H43N5O6S
SMILES
C/C(=N/O)/C1=CC=CC(=C1)CN2[C@H]3CS[C@H]([C@H]3N(C2=O)CC4=CC(=CC=C4)/C(=N\O)/C)CCCCC(=O)OCC5=CC(=CC=C5)/C(=N/O)/C
InChI
InChI=1S/C37H43N5O6S/c1-24(38-45)30-12-6-9-27(17-30)20-41-33-23-49-34(36(33)42(37(41)44)21-28-10-7-13-31(18-28)25(2)39-46)15-4-5-16-35(43)48-22-29-11-8-14-32(19-29)26(3)40-47/h6-14,17-19,33-34,36,45-47H,4-5,15-16,20-23H2,1-3H3/b38-24-,39-25-,40-26+/t33-,34-,36-/m0/s1
InChIKey
YEUVAERQUOTPMQ-JMIWVUEVSA-N
Compound name
[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl 5-[(3aS,4S,6aR)-1,3-bis[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.2934 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.30068 261.7
[M+Na]+ 708.28262 259.9
[M-H]- 684.28612 271.4
[M+NH4]+ 703.32722 261.2
[M+K]+ 724.25656 255.9
[M+H-H2O]+ 668.29066 251.8
[M+HCOO]- 730.29160 271.2
[M+CH3COO]- 744.30725 282.0
[M+Na-2H]- 706.26807 253.0
[M]+ 685.29285 266.2
[M]- 685.29395 266.2
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.