CID 153204

69230-47-3

Structural Information

Molecular Formula
C41H41NO10
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N(CC6=CC=CC=C6)CC7=CC=CC=C7)O
InChI
InChI=1S/C41H41NO10/c1-22-36(44)28(42(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-31(51-22)52-30-19-41(49,23(2)43)18-27-33(30)40(48)35-34(38(27)46)37(45)26-15-10-16-29(50-3)32(26)39(35)47/h4-16,22,28,30-31,36,44,46,48-49H,17-21H2,1-3H3/t22-,28-,30-,31-,36+,41-/m0/s1
InChIKey
VUEZAPSQNPGLMR-LSXHNGFESA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

707.2731 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.28038 265.7
[M+Na]+ 730.26232 265.8
[M-H]- 706.26582 274.7
[M+NH4]+ 725.30692 262.8
[M+K]+ 746.23626 266.8
[M+H-H2O]+ 690.27036 250.7
[M+HCOO]- 752.27130 266.9
[M+CH3COO]- 766.28695 286.1
[M+Na-2H]- 728.24777 260.8
[M]+ 707.27255 265.9
[M]- 707.27365 265.9
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

patents stripe