PubChemLite - 6877-39-0 (C28H40O8)

Structural Information

Molecular Formula

SMILES

CC1C2CC(=O)C3C2(C(O1)C(=O)C4C3CC=C5C4(CC(C(C5)OC6CC(C(C(O6)C)O)OC)O)C)C

InChI

InChI=1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3

InChIKey

QEFALKLEMZRSQY-UHFFFAOYSA-N

Compound name

8-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione

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]+	505.27958	216.6
[M+Na]+	527.26152	221.0
[M-H]-	503.26502	222.5
[M+NH4]+	522.30612	231.1
[M+K]+	543.23546	218.7
[M+H-H2O]+	487.26956	212.4
[M+HCOO]-	549.27050	216.0
[M+CH3COO]-	563.28615	222.5
[M+Na-2H]-	525.24697	211.1
[M]+	504.27175	216.1
[M]-	504.27285	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.27958

216.6

[M+Na]+

527.26152

221.0

[M-H]-

503.26502

222.5

[M+NH4]+

522.30612

231.1

[M+K]+

543.23546

218.7

[M+H-H2O]+

487.26956

212.4

[M+HCOO]-

549.27050

216.0

[M+CH3COO]-

563.28615

222.5

[M+Na-2H]-

525.24697

211.1

[M]+

504.27175

216.1

[M]-

504.27285

216.1

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

6877-39-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe