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

0
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

No literature data available for this compound.

Patent stripe

patents stripe