CID 496057

Nsc677650

Structural Information

Molecular Formula
C58H60N2O14
SMILES
CC1CC2=C(C(=CC(=C2C(N1C(=O)C)C)OC(=O)C)OC(=O)C)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C8CC(N(C(C8=C(C=C7OC(=O)C)OC(=O)C)C)C(=O)C)C)O
InChI
InChI=1S/C58H60N2O14/c1-25-15-37-39(53-43-19-27(3)59(31(7)61)29(5)51(43)47(71-33(9)63)23-49(53)73-35(11)65)21-41(57(67)55(37)45(17-25)69-13)42-22-40(38-16-26(2)18-46(70-14)56(38)58(42)68)54-44-20-28(4)60(32(8)62)30(6)52(44)48(72-34(10)64)24-50(54)74-36(12)66/h15-18,21-24,27-30,67-68H,19-20H2,1-14H3
InChIKey
BTEAPPSRYJKEHL-UHFFFAOYSA-N
Compound name
[2-acetyl-5-[3-[4-(2-acetyl-6,8-diacetyloxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-8-acetyloxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1008.4045 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.4118 307.0
[M+Na]+ 1031.3937 317.3
[M-H]- 1007.3972 311.3
[M+NH4]+ 1026.4383 312.1
[M+K]+ 1047.3677 295.5
[M+H-H2O]+ 991.40176 292.3
[M+HCOO]- 1053.4027 312.5
[M+CH3COO]- 1067.4184 314.6
[M+Na-2H]- 1029.3792 328.4
[M]+ 1008.4040 343.0
[M]- 1008.4050 343.0
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.