PubChemLite - Semiglabrinol (C21H18O5)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@@H]2[C@H](O1)OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)O)C

InChI

InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19-,20+/m1/s1

InChIKey

XBKLVCYSINXGAW-RLLQIKCJSA-N

Compound name

(12S,15R,16R)-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-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]+	351.12270	178.3
[M+Na]+	373.10464	190.0
[M-H]-	349.10814	189.9
[M+NH4]+	368.14924	195.8
[M+K]+	389.07858	188.0
[M+H-H2O]+	333.11268	173.5
[M+HCOO]-	395.11362	194.7
[M+CH3COO]-	409.12927	191.1
[M+Na-2H]-	371.09009	182.0
[M]+	350.11487	184.1
[M]-	350.11597	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.12270

178.3

[M+Na]+

373.10464

190.0

[M-H]-

349.10814

189.9

[M+NH4]+

368.14924

195.8

[M+K]+

389.07858

188.0

[M+H-H2O]+

333.11268

173.5

[M+HCOO]-

395.11362

194.7

[M+CH3COO]-

409.12927

191.1

[M+Na-2H]-

371.09009

182.0

[M]+

350.11487

184.1

[M]-

350.11597

184.1

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

Semiglabrinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe