CID 76968916

Rhodiolgidin

Structural Information

Molecular Formula
C27H30O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H30O17/c1-7-15(32)18(35)21(38)26(40-7)41-12-5-11(31)14-17(34)20(37)23(8-2-3-9(29)10(30)4-8)43-25(14)24(12)44-27-22(39)19(36)16(33)13(6-28)42-27/h2-5,7,13,15-16,18-19,21-22,26-33,35-39H,6H2,1H3/t7-,13+,15-,16+,18+,19-,21+,22+,26-,27-/m0/s1
InChIKey
KPCPRCRZARJYDU-LCRMOASBSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

626.1483 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.15558 236.4
[M+Na]+ 649.13752 240.4
[M-H]- 625.14102 232.2
[M+NH4]+ 644.18212 237.9
[M+K]+ 665.11146 236.8
[M+H-H2O]+ 609.14556 230.5
[M+HCOO]- 671.14650 239.8
[M+CH3COO]- 685.16215 243.9
[M+Na-2H]- 647.12297 260.3
[M]+ 626.14775 245.2
[M]- 626.14885 245.2
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