CID 135446956

1h-indole-2-acetic acid, 3-[(2s,4r,5r)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1h-imidazol-2-yl)-1,3-dithian-2-yl]-a-(hydroxyimino)-, methyl ester

Structural Information

Molecular Formula
C25H24N4O6S2
SMILES
COC1=C(C=CC(=C1)C2([C@@H](CS[C@@H](S2)C3=C(NC4=CC=CC=C43)/C(=N/O)/C(=O)OC)O)C5=NC=CN5)O
InChI
InChI=1S/C25H24N4O6S2/c1-34-17-11-13(7-8-16(17)30)25(24-26-9-10-27-24)18(31)12-36-23(37-25)19-14-5-3-4-6-15(14)28-20(19)21(29-33)22(32)35-2/h3-11,18,23,28,30-31,33H,12H2,1-2H3,(H,26,27)/b29-21-/t18-,23+,25?/m1/s1
InChIKey
RHXNVIOSWGLRCZ-QNCHVSEASA-N
Compound name
methyl (2Z)-2-[3-[(2S,5R)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)-1,3-dithian-2-yl]-1H-indol-2-yl]-2-hydroxyiminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.1137 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.12098 214.3
[M+Na]+ 563.10292 220.0
[M-H]- 539.10642 219.7
[M+NH4]+ 558.14752 219.7
[M+K]+ 579.07686 214.0
[M+H-H2O]+ 523.11096 208.9
[M+HCOO]- 585.11190 217.7
[M+CH3COO]- 599.12755 219.7
[M+Na-2H]- 561.08837 212.9
[M]+ 540.11315 216.9
[M]- 540.11425 216.9
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.