PubChemLite - 3-hydroxypentacecilide a (C25H34O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C(=CC3=C2C[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4(O3)C)(C)C)O)C)O)C(=O)O1

InChI

InChI=1S/C25H34O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-20,26-27H,6-11H2,1-5H3/t13-,18+,19+,20+,24+,25+/m1/s1

InChIKey

LUDRFZYCQUZPEW-VAVZLDKJSA-N

Compound name

(1S,6R,14S,17R,19S,22S)-10,19-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-8-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]+	415.24791	198.9
[M+Na]+	437.22985	206.2
[M-H]-	413.23335	203.1
[M+NH4]+	432.27445	215.5
[M+K]+	453.20379	203.4
[M+H-H2O]+	397.23789	189.9
[M+HCOO]-	459.23883	200.4
[M+CH3COO]-	473.25448	206.2
[M+Na-2H]-	435.21530	201.4
[M]+	414.24008	196.1
[M]-	414.24118	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.24791

198.9

[M+Na]+

437.22985

206.2

[M-H]-

413.23335

203.1

[M+NH4]+

432.27445

215.5

[M+K]+

453.20379

203.4

[M+H-H2O]+

397.23789

189.9

[M+HCOO]-

459.23883

200.4

[M+CH3COO]-

473.25448

206.2

[M+Na-2H]-

435.21530

201.4

[M]+

414.24008

196.1

[M]-

414.24118

196.1

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

3-hydroxypentacecilide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe