PubChemLite - Preandiloid b (C25H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H32O5/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/h15-16H,7-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1

InChIKey

CALHDWXNCZWYDF-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-diene-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]+	413.23226	191.4
[M+Na]+	435.21420	201.2
[M-H]-	411.21770	198.6
[M+NH4]+	430.25880	213.2
[M+K]+	451.18814	197.9
[M+H-H2O]+	395.22224	184.5
[M+HCOO]-	457.22318	197.1
[M+CH3COO]-	471.23883	201.1
[M+Na-2H]-	433.19965	193.8
[M]+	412.22443	191.9
[M]-	412.22553	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.23226

191.4

[M+Na]+

435.21420

201.2

[M-H]-

411.21770

198.6

[M+NH4]+

430.25880

213.2

[M+K]+

451.18814

197.9

[M+H-H2O]+

395.22224

184.5

[M+HCOO]-

457.22318

197.1

[M+CH3COO]-

471.23883

201.1

[M+Na-2H]-

433.19965

193.8

[M]+

412.22443

191.9

[M]-

412.22553

191.9

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

Preandiloid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe