CID 120756

Erychroside

Structural Information

Molecular Formula
C34H50O13
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
InChI
InChI=1S/C34H50O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,16-17,19-24,26-30,36-37,39-42H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27+,28-,29-,30+,31-,32+,33+,34+/m1/s1
InChIKey
GPMRZMZJGUPWPZ-BRBRUXTHSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

666.32513 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.33241 254.4
[M+Na]+ 689.31435 255.5
[M-H]- 665.31785 250.1
[M+NH4]+ 684.35895 254.4
[M+K]+ 705.28829 257.8
[M+H-H2O]+ 649.32239 245.1
[M+HCOO]- 711.32333 256.0
[M+CH3COO]- 725.33898 259.6
[M+Na-2H]- 687.29980 269.5
[M]+ 666.32458 253.3
[M]- 666.32568 253.3
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