PubChemLite - Herical (C27H40O8)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3CC(C(=CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O)OC(=O)C

InChI

InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3

InChIKey

SEBFACPAABUJNW-UHFFFAOYSA-N

Compound name

[8-formyl-3a,5a-dimethyl-1-propan-2-yl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate

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]+	493.27958	212.7
[M+Na]+	515.26152	216.5
[M+NH4]+	510.30612	218.2
[M+K]+	531.23546	213.7
[M-H]-	491.26502	213.0
[M+Na-2H]-	513.24697	211.0
[M]+	492.27175	213.1
[M]-	492.27285	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.27958

212.7

[M+Na]+

515.26152

216.5

[M+NH4]+

510.30612

218.2

[M+K]+

531.23546

213.7

[M-H]-

491.26502

213.0

[M+Na-2H]-

513.24697

211.0

[M]+

492.27175

213.1

[M]-

492.27285

213.1

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

Herical

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe