CID 3058900

75761-64-7

Structural Information

Molecular Formula
C43H66BrNO12
SMILES
CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(COC(=O)NC6=CC=C(C=C6)Br)O)C)C)C
InChI
InChI=1S/C43H66BrNO12/c1-10-41(16-15-33(54-41)40(8)17-18-42(57-40)21-31(46)26(5)36(55-42)27(6)35(51-9)28(7)38(47)48)37-24(3)20-32(53-37)34-23(2)19-25(4)43(50,56-34)22-52-39(49)45-30-13-11-29(44)12-14-30/h11-14,23-28,31-37,46,50H,10,15-22H2,1-9H3,(H,45,49)(H,47,48)
InChIKey
XFBONWQVFMJJAD-UHFFFAOYSA-N
Compound name
4-[2-[5-[5-[6-[(4-bromophenyl)carbamoyloxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

867.37683 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.38411 277.8
[M+Na]+ 890.36605 279.2
[M-H]- 866.36955 281.8
[M+NH4]+ 885.41065 280.6
[M+K]+ 906.33999 281.8
[M+H-H2O]+ 850.37409 269.7
[M+HCOO]- 912.37503 281.3
[M+CH3COO]- 926.39068 284.0
[M+Na-2H]- 888.35150 298.9
[M]+ 867.37628 291.6
[M]- 867.37738 291.6
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.