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 267.0
[M+Na]+ 891.27942 268.3
[M-H]- 867.28292 266.0
[M+NH4]+ 886.32402 267.1
[M+K]+ 907.25336 250.8
[M+H-H2O]+ 851.28746 252.4
[M+HCOO]- 913.28840 268.5
[M+CH3COO]- 927.30405 271.7
[M+Na-2H]- 889.26487 280.5
[M]+ 868.28965 280.0
[M]- 868.29075 280.0
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.