CID 135480711

[(2s,3s,4s,5r,6s)-2,3,5-triacetoxy-6-[(4z)-4-(1h-indol-3-ylmethylene)-5-oxo-1-phenyl-imidazol-2-yl]sulfanyl-tetrahydropyran-4-yl] acetate

Structural Information

Molecular Formula
C31H29N3O10S
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)SC2=NC(=C(N2C3=CC=CC=C3)O)/C=C/4\C=NC5=CC=CC=C54)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H29N3O10S/c1-16(35)40-25-26(41-17(2)36)29(43-19(4)38)44-30(27(25)42-18(3)37)45-31-33-24(28(39)34(31)21-10-6-5-7-11-21)14-20-15-32-23-13-9-8-12-22(20)23/h5-15,25-27,29-30,39H,1-4H3/b20-14+/t25-,26-,27+,29-,30-/m0/s1
InChIKey
CDIQOEPZHXWURG-UIVSHNQFSA-N
Compound name
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1-phenylimidazol-2-yl]sulfanyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.15735 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.16463 244.0
[M+Na]+ 658.14657 247.0
[M-H]- 634.15007 254.0
[M+NH4]+ 653.19117 243.2
[M+K]+ 674.12051 246.9
[M+H-H2O]+ 618.15461 236.0
[M+HCOO]- 680.15555 249.8
[M+CH3COO]- 694.17120 260.7
[M+Na-2H]- 656.13202 234.9
[M]+ 635.15680 253.5
[M]- 635.15790 253.5
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.