CID 85368858

Aquifoliunine eiv

Structural Information

Molecular Formula
C42H48N2O18
SMILES
CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C6=CN=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-12-10-14-43-16-26)28-32(57-23(5)47)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H3
InChIKey
WYGMSWSZNDHDMQ-UHFFFAOYSA-N
Compound name
[18,19,21,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

868.2902 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.29748 271.9
[M+Na]+ 891.27942 273.0
[M+NH4]+ 886.32402 273.1
[M+K]+ 907.25336 278.7
[M-H]- 867.28292 268.3
[M+Na-2H]- 889.26487 288.2
[M]+ 868.28965 271.7
[M]- 868.29075 271.7
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.