CID 501366

1-(3,4-bis-benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-5-methyl-1h-indole-2,3-dione

Structural Information

Molecular Formula
C35H33NO6
SMILES
CC1=CC2=C(C=C1)N(C(=O)C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C35H33NO6/c1-24-17-18-29-28(19-24)31(37)34(38)36(29)35-33(41-22-27-15-9-4-10-16-27)32(40-21-26-13-7-3-8-14-26)30(42-35)23-39-20-25-11-5-2-6-12-25/h2-19,30,32-33,35H,20-23H2,1H3/t30-,32-,33-,35-/m1/s1
InChIKey
ZXHUPILISRZURQ-NHASGABXSA-N
Compound name
1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.2308 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.23808 237.6
[M+Na]+ 586.22002 241.7
[M-H]- 562.22352 253.0
[M+NH4]+ 581.26462 242.0
[M+K]+ 602.19396 237.2
[M+H-H2O]+ 546.22806 225.7
[M+HCOO]- 608.22900 253.8
[M+CH3COO]- 622.24465 244.2
[M+Na-2H]- 584.20547 230.9
[M]+ 563.23025 241.8
[M]- 563.23135 241.8
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.