CID 3086133

Trioxacarcin b

Structural Information

Molecular Formula
C42H54O21
SMILES
C[C@H]1[C@H]([C@](C[C@@H](O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C6(CO)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/C42H54O21/c1-15-10-20-27(31(49)29-28(32(20)53-7)22(11-21(46)30(29)48)59-25-13-38(6,50)35(16(2)56-25)58-19(5)45)33-26(15)34-36-41(61-33,39(51,14-43)42(62-34,63-36)37(54-8)55-9)60-24-12-23(47)40(52,17(3)44)18(4)57-24/h10,16,18,21-25,34-37,43,46-47,49-52H,11-14H2,1-9H3/t16-,18-,21?,22?,23+,24-,25-,34?,35+,36?,38+,39?,40+,41?,42?/m0/s1
InChIKey
CQJDAANTQZISCH-HTEYAJGQSA-N
Compound name
[(2S,3R,4R,6R)-6-[[17-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13,18-trihydroxy-18-(hydroxymethyl)-6-methoxy-3-methyl-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

17
References

17
Patents

894.31573 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.32301 276.1
[M+Na]+ 917.30495 274.8
[M+NH4]+ 912.34955 275.7
[M+K]+ 933.27889 283.6
[M-H]- 893.30845 270.7
[M+Na-2H]- 915.29040 290.3
[M]+ 894.31518 274.3
[M]- 894.31628 274.3
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