CID 135446957

(2z)-2-[3-[(2s,5r)-5-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-4-(1h-imidazol-2-yl)-1,3-dithian-2-yl]-1h-indol-2-yl]-2-hydroxyimino-acetic acid

Structural Information

Molecular Formula
C24H22N4O6S2
SMILES
COC1=C(C=CC(=C1)C2([C@@H](CS[C@@H](S2)C3=C(NC4=CC=CC=C43)/C(=N/O)/C(=O)O)O)C5=NC=CN5)O
InChI
InChI=1S/C24H22N4O6S2/c1-34-16-10-12(6-7-15(16)29)24(23-25-8-9-26-23)17(30)11-35-22(36-24)18-13-4-2-3-5-14(13)27-19(18)20(28-33)21(31)32/h2-10,17,22,27,29-30,33H,11H2,1H3,(H,25,26)(H,31,32)/b28-20-/t17-,22+,24?/m1/s1
InChIKey
SPLFXCMZWBNPBW-NVNCXJDNSA-N
Compound name
(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-hydroxyiminoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.0981 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.10538 209.0
[M+Na]+ 549.08732 214.7
[M-H]- 525.09082 213.2
[M+NH4]+ 544.13192 214.3
[M+K]+ 565.06126 208.2
[M+H-H2O]+ 509.09536 204.2
[M+HCOO]- 571.09630 211.4
[M+CH3COO]- 585.11195 214.3
[M+Na-2H]- 547.07277 208.0
[M]+ 526.09755 209.9
[M]- 526.09865 209.9
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.