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	217.1
[M+Na]+	527.26152	223.1
[M+NH4]+	522.30612	225.8
[M+K]+	543.23546	219.6
[M-H]-	503.26502	220.4
[M+Na-2H]-	525.24697	211.8
[M]+	504.27175	218.8
[M]-	504.27285	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.27958

217.1

[M+Na]+

527.26152

223.1

[M+NH4]+

522.30612

225.8

[M+K]+

543.23546

219.6

[M-H]-

503.26502

220.4

[M+Na-2H]-

525.24697

211.8

[M]+

504.27175

218.8

[M]-

504.27285

218.8

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