PubChemLite - 4,4'-diaponeurosporenic acid (C30H40O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C)C

InChI

InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+

InChIKey

NXJSQJIGCCIMAE-ORIYTCASSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoic 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]+	433.31011	207.0
[M+Na]+	455.29205	221.5
[M-H]-	431.29555	206.6
[M+NH4]+	450.33665	216.5
[M+K]+	471.26599	219.1
[M+H-H2O]+	415.30009	208.4
[M+HCOO]-	477.30103	209.5
[M+CH3COO]-	491.31668	230.0
[M+Na-2H]-	453.27750	201.0
[M]+	432.30228	205.7
[M]-	432.30338	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.31011

207.0

[M+Na]+

455.29205

221.5

[M-H]-

431.29555

206.6

[M+NH4]+

450.33665

216.5

[M+K]+

471.26599

219.1

[M+H-H2O]+

415.30009

208.4

[M+HCOO]-

477.30103

209.5

[M+CH3COO]-

491.31668

230.0

[M+Na-2H]-

453.27750

201.0

[M]+

432.30228

205.7

[M]-

432.30338

205.7

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

4,4'-diaponeurosporenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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