CID 131769967

1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,6,11,12-pentahydroxy-7-methoxy-3,4,6,11-tetrahydro-1h-tetracen-2-yl]-2-hydroxyethanone

Structural Information

Molecular Formula
C27H33NO11
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(C5=C(C=CC=C5OC)C(C4=C3O)O)O)O)(C(=O)CO)O)N)O
InChI
InChI=1S/C27H33NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22-23,25,29,31-36H,6-9,28H2,1-2H3
InChIKey
WHLRWGKIZVSENZ-UHFFFAOYSA-N
Compound name
1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,6,11,12-pentahydroxy-7-methoxy-3,4,6,11-tetrahydro-1H-tetracen-2-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

547.2054 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.21268 225.2
[M+Na]+ 570.19462 232.1
[M+NH4]+ 565.23922 228.3
[M+K]+ 586.16856 229.4
[M-H]- 546.19812 226.1
[M+Na-2H]- 568.18007 241.0
[M]+ 547.20485 225.9
[M]- 547.20595 225.9
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.