PubChemLite - (-)-terpestacin (C25H38O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/C[C@]2([C@H](C/C=C(/[C@H](CC1)O)\C)C(=C(C2=O)O)[C@H](C)CO)C)/C

InChI

InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1

InChIKey

UTGBBPSEQPITLF-IXRUDUFRSA-N

Compound name

(1R,3E,5S,8E,12E,15S)-5,17-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-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]+	403.28428	198.7
[M+Na]+	425.26622	204.4
[M-H]-	401.26972	198.5
[M+NH4]+	420.31082	210.7
[M+K]+	441.24016	200.0
[M+H-H2O]+	385.27426	198.1
[M+HCOO]-	447.27520	209.7
[M+CH3COO]-	461.29085	214.8
[M+Na-2H]-	423.25167	192.0
[M]+	402.27645	193.9
[M]-	402.27755	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

198.7

[M+Na]+

425.26622

204.4

[M-H]-

401.26972

198.5

[M+NH4]+

420.31082

210.7

[M+K]+

441.24016

200.0

[M+H-H2O]+

385.27426

198.1

[M+HCOO]-

447.27520

209.7

[M+CH3COO]-

461.29085

214.8

[M+Na-2H]-

423.25167

192.0

[M]+

402.27645

193.9

[M]-

402.27755

193.9

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

(-)-terpestacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe