PubChemLite - Corchorosol a (C29H44O9)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O

InChI

InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3

InChIKey

KISYRRMFQYIIFQ-UHFFFAOYSA-N

Compound name

3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	537.30578	220.6
[M+Na]+	559.28772	223.2
[M+NH4]+	554.33232	230.2
[M+K]+	575.26166	217.7
[M-H]-	535.29122	223.5
[M+Na-2H]-	557.27317	219.4
[M]+	536.29795	221.7
[M]-	536.29905	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.30578

220.6

[M+Na]+

559.28772

223.2

[M+NH4]+

554.33232

230.2

[M+K]+

575.26166

217.7

[M-H]-

535.29122

223.5

[M+Na-2H]-

557.27317

219.4

[M]+

536.29795

221.7

[M]-

536.29905

221.7

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

Corchorosol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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