CID 149755

Aclacinomycin

Structural Information

Molecular Formula
C30H35NO10
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)N(C)C)O
InChI
InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1
InChIKey
LJZPVWKMAYDYAS-QKKPTTNWSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

174
References

2909
Patents

569.2261 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.23338 231.6
[M+Na]+ 592.21532 235.6
[M-H]- 568.21882 236.3
[M+NH4]+ 587.25992 236.5
[M+K]+ 608.18926 236.7
[M+H-H2O]+ 552.22336 222.5
[M+HCOO]- 614.22430 234.9
[M+CH3COO]- 628.23995 262.8
[M+Na-2H]- 590.20077 228.3
[M]+ 569.22555 234.7
[M]- 569.22665 234.7
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