PubChemLite - 16-desacetyl-16-anhydroacoschimperoside p (C30H44O8)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)O)OC)O

InChI

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

InChIKey

UZGHYQNGGUZHSY-UHFFFAOYSA-N

Compound name

3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[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]+	533.31088	224.9
[M+Na]+	555.29282	227.8
[M-H]-	531.29632	232.1
[M+NH4]+	550.33742	237.7
[M+K]+	571.26676	225.6
[M+H-H2O]+	515.30086	219.6
[M+HCOO]-	577.30180	224.0
[M+CH3COO]-	591.31745	229.7
[M+Na-2H]-	553.27827	219.4
[M]+	532.30305	221.1
[M]-	532.30415	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.31088

224.9

[M+Na]+

555.29282

227.8

[M-H]-

531.29632

232.1

[M+NH4]+

550.33742

237.7

[M+K]+

571.26676

225.6

[M+H-H2O]+

515.30086

219.6

[M+HCOO]-

577.30180

224.0

[M+CH3COO]-

591.31745

229.7

[M+Na-2H]-

553.27827

219.4

[M]+

532.30305

221.1

[M]-

532.30415

221.1

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

16-desacetyl-16-anhydroacoschimperoside p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe