CID 174598

Cg 11

Structural Information

Molecular Formula
C40H51NO15
SMILES
CC[C@]1(C[C@@H](C2=CC3=C(C(=C2[C@H]1O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6CCC(=O)[C@@H](O6)C)O)N(C)C)O)C(=O)C7=C(C=CC(=C7C3=O)O)O)O)O
InChI
InChI=1S/C40H51NO15/c1-7-40(50)15-26(46)19-12-20-30(36(49)33-24(44)9-8-23(43)32(33)34(20)47)35(48)31(19)39(40)56-28-13-21(41(5)6)37(17(3)52-28)55-29-14-25(45)38(18(4)53-29)54-27-11-10-22(42)16(2)51-27/h8-9,12,16-18,21,25-29,37-39,43-46,48,50H,7,10-11,13-15H2,1-6H3/t16-,17-,18-,21-,25-,26-,27-,28-,29-,37+,38+,39+,40+/m0/s1
InChIKey
LNGMTVYKVHWMNN-RUBOWPBISA-N
Compound name
(7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

785.32587 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.33315 275.7
[M+Na]+ 808.31509 278.6
[M-H]- 784.31859 271.9
[M+NH4]+ 803.35969 277.0
[M+K]+ 824.28903 272.5
[M+H-H2O]+ 768.32313 268.9
[M+HCOO]- 830.32407 278.2
[M+CH3COO]- 844.33972 281.3
[M+Na-2H]- 806.30054 302.5
[M]+ 785.32532 288.9
[M]- 785.32642 288.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe