PubChemLite - Preandiloid a (C25H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H34O5/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/h15-17,26H,7-12H2,1-6H3/t15-,16-,17-,23-,24+,25-/m0/s1

InChIKey

AUWOMZBOFHKYQZ-CEMIOJIYSA-N

Compound name

(1S,3R,13S,16R,18S,21S)-18-hydroxy-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-dione

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]+	415.24791	194.3
[M+Na]+	437.22985	203.5
[M-H]-	413.23335	200.1
[M+NH4]+	432.27445	215.5
[M+K]+	453.20379	200.0
[M+H-H2O]+	397.23789	187.7
[M+HCOO]-	459.23883	198.3
[M+CH3COO]-	473.25448	203.2
[M+Na-2H]-	435.21530	196.3
[M]+	414.24008	194.0
[M]-	414.24118	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.24791

194.3

[M+Na]+

437.22985

203.5

[M-H]-

413.23335

200.1

[M+NH4]+

432.27445

215.5

[M+K]+

453.20379

200.0

[M+H-H2O]+

397.23789

187.7

[M+HCOO]-

459.23883

198.3

[M+CH3COO]-

473.25448

203.2

[M+Na-2H]-

435.21530

196.3

[M]+

414.24008

194.0

[M]-

414.24118

194.0

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

Preandiloid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe