CID 3080066

127083-29-8

Structural Information

Molecular Formula
C31H34ClNO9
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O[C@H]4[C@H]5[C@@H](CO[C@]46COC(O6)(C)C)OC(O5)(C)C
InChI
InChI=1S/C31H34ClNO9/c1-17-21(22-13-20(36-6)11-12-23(22)33(17)28(35)18-7-9-19(32)10-8-18)14-25(34)39-27-26-24(40-30(4,5)41-26)15-37-31(27)16-38-29(2,3)42-31/h7-13,24,26-27H,14-16H2,1-6H3/t24-,26-,27+,31+/m1/s1
InChIKey
XPHVSVFAAZGPCJ-ZNGHFDKBSA-N
Compound name
[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.1922 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.19948 224.9
[M+Na]+ 622.18142 236.6
[M+NH4]+ 617.22602 233.3
[M+K]+ 638.15536 233.7
[M-H]- 598.18492 234.7
[M+Na-2H]- 620.16687 227.9
[M]+ 599.19165 230.2
[M]- 599.19275 230.2
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.