CID 6436269

Acetylkidamycin

Structural Information

Molecular Formula
C46H58N2O13
SMILES
C/C=C(\C)/C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C([C@@]3(OC)OC(=O)C)C(=C(C=C4[C@H]5C[C@H]([C@@H]([C@H](O5)C)OC(=O)C)N(C)C)[C@H]6C[C@]([C@@H]([C@@H](O6)C)OC(=O)C)(C)N(C)C)O
InChI
InChI=1S/C46H58N2O13/c1-15-21(2)33-19-32(52)36-22(3)16-30-38(43(36)60-33)46(55-14,61-27(8)51)39-37(40(30)53)28(34-18-31(47(10)11)42(23(4)56-34)58-25(6)49)17-29(41(39)54)35-20-45(9,48(12)13)44(24(5)57-35)59-26(7)50/h15-17,19,23-24,31,34-35,42,44,54H,18,20H2,1-14H3/b21-15+/t23-,24+,31-,34-,35-,42-,44-,45+,46+/m1/s1
InChIKey
XYJIEMFSVFBJNI-UYPDPXRBSA-N
Compound name
[(2R,3S,4R,6R)-6-[(12R)-12-acetyloxy-10-[(2R,4S,5S,6S)-5-acetyloxy-4-(dimethylamino)-4,6-dimethyloxan-2-yl]-2-[(E)-but-2-en-2-yl]-11-hydroxy-12-methoxy-5-methyl-4,7-dioxonaphtho[7,6-h]chromen-8-yl]-4-(dimethylamino)-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

846.39386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.40114 286.4
[M+Na]+ 869.38308 290.4
[M-H]- 845.38658 289.6
[M+NH4]+ 864.42768 290.0
[M+K]+ 885.35702 277.4
[M+H-H2O]+ 829.39112 277.7
[M+HCOO]- 891.39206 290.9
[M+CH3COO]- 905.40771 293.6
[M+Na-2H]- 867.36853 318.3
[M]+ 846.39331 315.3
[M]- 846.39441 315.3
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