CID 3084072

11006-70-5

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

27120
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 300.3
[M+Na]+ 963.38322 300.7
[M+NH4]+ 958.42782 301.0
[M+K]+ 979.35716 307.3
[M-H]- 939.38672 295.7
[M+Na-2H]- 961.36867 324.7
[M]+ 940.39345 299.9
[M]- 940.39455 299.9
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