PubChemLite - (3b,4b,11b,14b)-11-ethoxy-3,4-epoxy-14-hydroxy-12-cyathen-15-al 14-xyloside (C27H42O8)

Structural Information

Molecular Formula

SMILES

CCOC1CC2C(CCC3(C24C(O4)(CC3)C(C)C)C)(C(C=C1C=O)OC5C(C(C(CO5)O)O)O)C

InChI

InChI=1S/C27H42O8/c1-6-32-18-12-19-25(5,9-7-24(4)8-10-26(15(2)3)27(19,24)35-26)20(11-16(18)13-28)34-23-22(31)21(30)17(29)14-33-23/h11,13,15,17-23,29-31H,6-10,12,14H2,1-5H3

InChIKey

BYPNJSRSMGYEOF-UHFFFAOYSA-N

Compound name

14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde

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]+	495.29524	204.5
[M+Na]+	517.27718	208.7
[M-H]-	493.28068	211.1
[M+NH4]+	512.32178	213.7
[M+K]+	533.25112	211.2
[M+H-H2O]+	477.28522	201.8
[M+HCOO]-	539.28616	205.0
[M+CH3COO]-	553.30181	236.9
[M+Na-2H]-	515.26263	204.7
[M]+	494.28741	207.3
[M]-	494.28851	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.29524

204.5

[M+Na]+

517.27718

208.7

[M-H]-

493.28068

211.1

[M+NH4]+

512.32178

213.7

[M+K]+

533.25112

211.2

[M+H-H2O]+

477.28522

201.8

[M+HCOO]-

539.28616

205.0

[M+CH3COO]-

553.30181

236.9

[M+Na-2H]-

515.26263

204.7

[M]+

494.28741

207.3

[M]-

494.28851

207.3

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

(3b,4b,11b,14b)-11-ethoxy-3,4-epoxy-14-hydroxy-12-cyathen-15-al 14-xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe