PubChemLite - Strophandiol-d-cymarosid [german] (C30H46O9)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C6(CCC5(C4CCC3(C2)O)O)COC(=O)C=C6)C)CO)OC)O

InChI

InChI=1S/C30H46O9/c1-18-25(33)22(36-3)14-24(38-18)39-19-4-10-28(16-31)20-5-8-26(2)27(9-7-23(32)37-17-27)12-13-30(26,35)21(20)6-11-29(28,34)15-19/h7,9,18-22,24-25,31,33-35H,4-6,8,10-17H2,1-3H3

InChIKey

FCBBZANVPISMIM-UHFFFAOYSA-N

Compound name

5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10-(hydroxymethyl)-13-methylspiro[1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2H-pyran]-6'-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]+	551.32148	228.7
[M+Na]+	573.30342	231.1
[M-H]-	549.30692	232.2
[M+NH4]+	568.34802	241.9
[M+K]+	589.27736	229.9
[M+H-H2O]+	533.31146	220.7
[M+HCOO]-	595.31240	222.6
[M+CH3COO]-	609.32805	231.6
[M+Na-2H]-	571.28887	228.2
[M]+	550.31365	222.8
[M]-	550.31475	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.32148

228.7

[M+Na]+

573.30342

231.1

[M-H]-

549.30692

232.2

[M+NH4]+

568.34802

241.9

[M+K]+

589.27736

229.9

[M+H-H2O]+

533.31146

220.7

[M+HCOO]-

595.31240

222.6

[M+CH3COO]-

609.32805

231.6

[M+Na-2H]-

571.28887

228.2

[M]+

550.31365

222.8

[M]-

550.31475

222.8

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

Strophandiol-d-cymarosid [german]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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