PubChemLite - Homodolicholide (C29H48O6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C(C)C)/C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+

InChIKey

LRRBQWHWKJDDAW-REZTVBANSA-N

Compound name

15-[(E)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-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]+	493.35238	218.0
[M+Na]+	515.33432	216.4
[M-H]-	491.33782	217.6
[M+NH4]+	510.37892	228.9
[M+K]+	531.30826	216.4
[M+H-H2O]+	475.34236	215.7
[M+HCOO]-	537.34330	213.7
[M+CH3COO]-	551.35895	238.6
[M+Na-2H]-	513.31977	208.6
[M]+	492.34455	208.5
[M]-	492.34565	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.35238

218.0

[M+Na]+

515.33432

216.4

[M-H]-

491.33782

217.6

[M+NH4]+

510.37892

228.9

[M+K]+

531.30826

216.4

[M+H-H2O]+

475.34236

215.7

[M+HCOO]-

537.34330

213.7

[M+CH3COO]-

551.35895

238.6

[M+Na-2H]-

513.31977

208.6

[M]+

492.34455

208.5

[M]-

492.34565

208.5

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

Homodolicholide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe