PubChemLite - Cinncassiol d1 glucoside (C26H42O10)

Structural Information

Molecular Formula

SMILES

CC(COC1C(C(C(C(O1)CO)O)O)O)C2CC3C4(CC5(C2(C3(C(O5)C6C4CCC6(C)O)O)C)O)C

InChI

InChI=1S/C26H42O10/c1-11(9-34-21-19(30)18(29)17(28)14(8-27)35-21)13-7-15-22(2)10-25(32)24(13,4)26(15,33)20(36-25)16-12(22)5-6-23(16,3)31/h11-21,27-33H,5-10H2,1-4H3

InChIKey

WJAZMOBIGFGGIP-UHFFFAOYSA-N

Compound name

3,7,10-trimethyl-11-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,9,14-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	515.28508	204.1
[M+Na]+	537.26702	203.9
[M+NH4]+	532.31162	213.9
[M+K]+	553.24096	201.6
[M-H]-	513.27052	202.0
[M+Na-2H]-	535.25247	199.7
[M]+	514.27725	203.5
[M]-	514.27835	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.28508

204.1

[M+Na]+

537.26702

203.9

[M+NH4]+

532.31162

213.9

[M+K]+

553.24096

201.6

[M-H]-

513.27052

202.0

[M+Na-2H]-

535.25247

199.7

[M]+

514.27725

203.5

[M]-

514.27835

203.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cinncassiol d1 glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe