PubChemLite - Asperterpenoid c (C25H38O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C[C@H]([C@@]2([C@@H]1[C@@H]3[C@H]4C[C@]4([C@@H]5CCC(=C5C[C@]3(CC2)CO)C(=O)O)C)C)O

InChI

InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1

InChIKey

HOJAIZSMUNKBJQ-SXFKLJQYSA-N

Compound name

(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid

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	187.1
[M+Na]+	425.26622	193.1
[M+NH4]+	420.31082	198.0
[M+K]+	441.24016	189.6
[M-H]-	401.26972	193.4
[M+Na-2H]-	423.25167	189.3
[M]+	402.27645	191.0
[M]-	402.27755	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

187.1

[M+Na]+

425.26622

193.1

[M+NH4]+

420.31082

198.0

[M+K]+

441.24016

189.6

[M-H]-

401.26972

193.4

[M+Na-2H]-

423.25167

189.3

[M]+

402.27645

191.0

[M]-

402.27755

191.0

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

Asperterpenoid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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