CID 101682254

Complanatoside a

Structural Information

Molecular Formula
C27H30O18
SMILES
C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H30O18/c28-5-13-16(34)19(37)21(39)26(42-13)44-24-10(32)1-7(2-11(24)33)23-25(18(36)15-9(31)3-8(30)4-12(15)41-23)45-27-22(40)20(38)17(35)14(6-29)43-27/h1-4,13-14,16-17,19-22,26-35,37-40H,5-6H2/t13-,14-,16-,17-,19+,20+,21-,22-,26+,27+/m1/s1
InChIKey
LLVOJEYSNCNXJN-XUAXIHHBSA-N
Compound name
2-[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

642.1432 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.15048 237.5
[M+Na]+ 665.13242 241.1
[M-H]- 641.13592 233.2
[M+NH4]+ 660.17702 238.9
[M+K]+ 681.10636 238.1
[M+H-H2O]+ 625.14046 231.8
[M+HCOO]- 687.14140 240.8
[M+CH3COO]- 701.15705 244.8
[M+Na-2H]- 663.11787 261.2
[M]+ 642.14265 245.4
[M]- 642.14375 245.4
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