CID 3084072

Toyomycin r

Structural Information

Molecular Formula
C45H64O21
SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)OC2=CC(=C3C(=C2)C=C4C[C@H]([C@@H](C(=O)C4=C3O)O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC6C[C@@H]([C@H]([C@@H](O6)C)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)OC)O)O
InChI
InChI=1S/C45H64O21/c1-16(46)36(50)42(56)44(58-7)24-10-22-8-21-9-23(63-32-14-28(38(52)18(3)60-32)65-31-13-27(49)43(57-6)20(5)62-31)11-25(47)34(21)40(54)35(22)41(55)45(24)66-33-15-29(39(53)19(4)61-33)64-30-12-26(48)37(51)17(2)59-30/h8-9,11,16-20,24,26-33,36-39,43-54H,10,12-15H2,1-7H3/t16-,17+,18-,19+,20+,24+,26+,27+,28-,29+,30?,31+,32+,33-,36+,37+,38+,39+,43-,44+,45+/m1/s1
InChIKey
CZDBNBLGZNWKMC-MWQNXGTOSA-N
Compound name
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-[(2R,4S,5S,6S)-4-[(4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-6-[(2S,4R,5S,6R)-5-hydroxy-4-[(2S,4S,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

237
References

17893
Patents

940.394 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.40128 301.5
[M+Na]+ 963.38322 301.8
[M-H]- 939.38672 299.9
[M+NH4]+ 958.42782 302.6
[M+K]+ 979.35716 297.7
[M+H-H2O]+ 923.39126 296.5
[M+HCOO]- 985.39220 303.1
[M+CH3COO]- 999.40785 305.6
[M+Na-2H]- 961.36867 330.1
[M]+ 940.39345 314.0
[M]- 940.39455 314.0
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.