CID 374355

Nsc651927

Structural Information

Molecular Formula
C50H52N2O10
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC(CC3=CC=CC=C3)C(=O)OC)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC(CC6=CC=CC=C6)C(=O)OC)O)O)C(C)C)O)O
InChI
InChI=1S/C50H52N2O10/c1-25(2)37-31-19-27(5)39(45(55)41(31)33(43(53)47(37)57)23-51-35(49(59)61-7)21-29-15-11-9-12-16-29)40-28(6)20-32-38(26(3)4)48(58)44(54)34(42(32)46(40)56)24-52-36(50(60)62-8)22-30-17-13-10-14-18-30/h9-20,23-26,35-36,53-58H,21-22H2,1-8H3
InChIKey
IQVCJMSEVYNHFH-UHFFFAOYSA-N
Compound name
methyl 3-phenyl-2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-8-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)iminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.3622 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.36948 281.7
[M+Na]+ 863.35142 292.8
[M-H]- 839.35492 288.1
[M+NH4]+ 858.39602 288.2
[M+K]+ 879.32536 277.2
[M+H-H2O]+ 823.35946 264.0
[M+HCOO]- 885.36040 288.9
[M+CH3COO]- 899.37605 314.6
[M+Na-2H]- 861.33687 311.3
[M]+ 840.36165 323.9
[M]- 840.36275 323.9
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.