CID 24801861

Trioxacarcin a, bound form

Structural Information

Molecular Formula
C42H54O20
SMILES
C[C@H]1[C@H]([C@](C[C@@H](O1)O[C@H]2C[C@@H](C(=O)C3=C(C4=C(C=C(C5=C4O[C@@]6([C@@H]7[C@H]5O[C@]([C@@]6(C)O)(O7)C(OC)OC)O[C@H]8C[C@H]([C@]([C@@H](O8)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)OC(=O)C
InChI
InChI=1S/C42H54O20/c1-15-11-20-27(31(48)29-28(32(20)52-8)22(12-21(45)30(29)47)58-25-14-38(6,49)35(16(2)55-25)57-19(5)44)33-26(15)34-36-41(60-33,39(7,50)42(61-34,62-36)37(53-9)54-10)59-24-13-23(46)40(51,17(3)43)18(4)56-24/h11,16,18,21-25,34-37,45-46,48-51H,12-14H2,1-10H3/t16-,18-,21-,22-,23+,24-,25-,34-,35+,36-,38+,39-,40+,41+,42-/m0/s1
InChIKey
PIWJWGPLBZINMG-NVJOEFDOSA-N
Compound name
[(2S,3R,4R,6R)-6-[[(1S,8S,10S,17S,18S,19R,21S)-17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-6-methoxy-3,18-dimethyl-11-oxo-16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaen-8-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.32086 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.32814 278.2
[M+Na]+ 901.31008 279.3
[M-H]- 877.31358 279.0
[M+NH4]+ 896.35468 280.3
[M+K]+ 917.28402 278.4
[M+H-H2O]+ 861.31812 278.4
[M+HCOO]- 923.31906 281.3
[M+CH3COO]- 937.33471 284.2
[M+Na-2H]- 899.29553 297.7
[M]+ 878.32031 288.2
[M]- 878.32141 288.2
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

No patent data available for this compound.