PubChemLite - Asperterpenoid b (C25H36O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1

InChIKey

VHYIXEUPLWPJOV-JZHZUCQKSA-N

Compound name

(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8,11-dicarboxylic 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]+	401.26863	192.5
[M+Na]+	423.25057	198.0
[M-H]-	399.25407	197.0
[M+NH4]+	418.29517	209.1
[M+K]+	439.22451	193.2
[M+H-H2O]+	383.25861	191.5
[M+HCOO]-	445.25955	196.4
[M+CH3COO]-	459.27520	199.4
[M+Na-2H]-	421.23602	188.9
[M]+	400.26080	190.2
[M]-	400.26190	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

192.5

[M+Na]+

423.25057

198.0

[M-H]-

399.25407

197.0

[M+NH4]+

418.29517

209.1

[M+K]+

439.22451

193.2

[M+H-H2O]+

383.25861

191.5

[M+HCOO]-

445.25955

196.4

[M+CH3COO]-

459.27520

199.4

[M+Na-2H]-

421.23602

188.9

[M]+

400.26080

190.2

[M]-

400.26190

190.2

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

Asperterpenoid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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