PubChemLite - Preandiloid c (C25H30O5)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@](C[C@@H]3[C@@](O2)(CC[C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)C)(C5=C(C1=O)C(=O)OC5)C

InChI

InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1

InChIKey

ZKKBNTCAKNMLLQ-UVHKRSBMSA-N

Compound name

(1S,3R,13S,16R,21S)-3,10,13,17,17,21-hexamethyl-6,12-dioxapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-4(8),10,19-triene-7,9,18-trione

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]+	411.21660	190.4
[M+Na]+	433.19854	201.2
[M-H]-	409.20204	198.1
[M+NH4]+	428.24314	212.4
[M+K]+	449.17248	197.9
[M+H-H2O]+	393.20658	183.3
[M+HCOO]-	455.20752	197.6
[M+CH3COO]-	469.22317	200.7
[M+Na-2H]-	431.18399	193.7
[M]+	410.20877	192.4
[M]-	410.20987	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

190.4

[M+Na]+

433.19854

201.2

[M-H]-

409.20204

198.1

[M+NH4]+

428.24314

212.4

[M+K]+

449.17248

197.9

[M+H-H2O]+

393.20658

183.3

[M+HCOO]-

455.20752

197.6

[M+CH3COO]-

469.22317

200.7

[M+Na-2H]-

431.18399

193.7

[M]+

410.20877

192.4

[M]-

410.20987

192.4

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

Preandiloid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe