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 233.9
[M+Na]+ 622.18142 243.3
[M-H]- 598.18492 250.1
[M+NH4]+ 617.22602 243.0
[M+K]+ 638.15536 245.8
[M+H-H2O]+ 582.18946 231.0
[M+HCOO]- 644.19040 238.5
[M+CH3COO]- 658.20605 242.7
[M+Na-2H]- 620.16687 229.8
[M]+ 599.19165 247.4
[M]- 599.19275 247.4
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.