CID 76972524

Sericoside

Structural Information

Molecular Formula
C36H58O11
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C
InChI
InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33-,34-,35-,36+/m1/s1
InChIKey
CMZFNIMQBCBHEX-JRIAKSEUSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

876
Patents

666.3979 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.405176 254.2
[M+Na]+ 689.387118 257.9
[M-H]- 665.390624 249.0
[M+NH4]+ 684.431723 254.3
[M+K]+ 705.361058 246.6
[M+H-H2O]+ 649.395160 242.9
[M+HCOO]- 711.396101 256.1
[M+CH3COO]- 725.411751 259.7
[M+Na-2H]- 687.372566 275.9
[M]+ 666.39735142 257.7
[M]- 666.39844858 257.7
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