PubChemLite - Chebi:231481 (C30H44O8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C(CC=O)CO)C)([C@H](CC(=O)OC2(C)C)OC(=O)C)C

InChI

InChI=1S/C30H44O8/c1-17(33)36-24-14-23-27(3,4)38-26(35)15-25(37-18(2)34)30(23,7)22-10-12-28(5)20(19(16-32)11-13-31)8-9-21(28)29(22,24)6/h9,13,19-20,22-25,32H,8,10-12,14-16H2,1-7H3/t19?,20-,22-,23-,24+,25-,28-,29-,30+/m0/s1

InChIKey

RVDMHQHLUPFLON-HGDRCIAJSA-N

Compound name

[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-(1-hydroxy-4-oxobutan-2-yl)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-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]+	533.31088	217.9
[M+Na]+	555.29282	221.6
[M-H]-	531.29632	222.1
[M+NH4]+	550.33742	233.1
[M+K]+	571.26676	221.9
[M+H-H2O]+	515.30086	214.8
[M+HCOO]-	577.30180	221.2
[M+CH3COO]-	591.31745	247.4
[M+Na-2H]-	553.27827	215.6
[M]+	532.30305	218.9
[M]-	532.30415	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.31088

217.9

[M+Na]+

555.29282

221.6

[M-H]-

531.29632

222.1

[M+NH4]+

550.33742

233.1

[M+K]+

571.26676

221.9

[M+H-H2O]+

515.30086

214.8

[M+HCOO]-

577.30180

221.2

[M+CH3COO]-

591.31745

247.4

[M+Na-2H]-

553.27827

215.6

[M]+

532.30305

218.9

[M]-

532.30415

218.9

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

Chebi:231481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe