CID 150200

N-monodemethylaclacinomycin a

Structural Information

Molecular Formula
C41H51NO15
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)NC)O
InChI
InChI=1S/C41H51NO15/c1-7-41(50)16-27(32-21(34(41)40(49)51-6)13-22-33(37(32)48)36(47)31-20(35(22)46)9-8-10-25(31)44)55-29-14-23(42-5)38(18(3)53-29)57-30-15-26(45)39(19(4)54-30)56-28-12-11-24(43)17(2)52-28/h8-10,13,17-19,23,26-30,34,38-39,42,44-45,48,50H,7,11-12,14-16H2,1-6H3/t17-,18-,19-,23-,26-,27-,28-,29-,30-,34-,38+,39+,41+/m0/s1
InChIKey
AQTCLQLBOGABRV-UFJKXKKKSA-N
Compound name
methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-4-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.32587 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.33315 278.6
[M+Na]+ 820.31509 281.0
[M-H]- 796.31859 274.8
[M+NH4]+ 815.35969 279.7
[M+K]+ 836.28903 274.7
[M+H-H2O]+ 780.32313 271.1
[M+HCOO]- 842.32407 280.8
[M+CH3COO]- 856.33972 283.8
[M+Na-2H]- 818.30054 304.6
[M]+ 797.32532 291.3
[M]- 797.32642 291.3
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