PubChemLite - Ganocasuarin a (C30H48O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/CO)[C@H]1C[C@@](C2=C3[C@@H](C[C@@H]4[C@@]([C@]3(CC[C@]12C)O)(CCC(=O)C4(C)C)C)O)(C)O

InChI

InChI=1S/C30H48O5/c1-18(17-31)9-8-10-19(2)20-16-29(7,34)25-24-21(32)15-22-26(3,4)23(33)11-12-28(22,6)30(24,35)14-13-27(20,25)5/h9,19-22,31-32,34-35H,8,10-17H2,1-7H3/b18-9+/t19-,20-,21-,22+,27-,28+,29-,30-/m1/s1

InChIKey

WYNYDFXRBXAWPQ-FNNNXPDTSA-N

Compound name

(5R,7R,9S,10S,13R,15R,17R)-7,9,15-trihydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,15-pentamethyl-2,5,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-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]+	489.35748	218.1
[M+Na]+	511.33942	223.2
[M-H]-	487.34292	216.7
[M+NH4]+	506.38402	237.9
[M+K]+	527.31336	217.0
[M+H-H2O]+	471.34746	215.5
[M+HCOO]-	533.34840	217.7
[M+CH3COO]-	547.36405	237.3
[M+Na-2H]-	509.32487	214.9
[M]+	488.34965	215.2
[M]-	488.35075	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

218.1

[M+Na]+

511.33942

223.2

[M-H]-

487.34292

216.7

[M+NH4]+

506.38402

237.9

[M+K]+

527.31336

217.0

[M+H-H2O]+

471.34746

215.5

[M+HCOO]-

533.34840

217.7

[M+CH3COO]-

547.36405

237.3

[M+Na-2H]-

509.32487

214.9

[M]+

488.34965

215.2

[M]-

488.35075

215.2

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

Ganocasuarin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe