PubChemLite - Nimbic acid (C26H30O8)

Structural Information

Molecular Formula

SMILES

CC1=C2C(CC1C3=COC=C3)OC4[C@@]2([C@@H]([C@@]5(C(C4C(=O)O)[C@](C=CC5=O)(C)C(=O)O)C)CO)C

InChI

InChI=1S/C26H30O8/c1-12-14(13-6-8-33-11-13)9-15-19(12)26(4)16(10-27)25(3)17(28)5-7-24(2,23(31)32)20(25)18(22(29)30)21(26)34-15/h5-8,11,14-16,18,20-21,27H,9-10H2,1-4H3,(H,29,30)(H,31,32)/t14?,15?,16-,18?,20?,21?,24-,25+,26-/m1/s1

InChIKey

LACLJUZVQWMXBS-VNQZPSTLSA-N

Compound name

(4R,8S,9S,10R)-13-(furan-3-yl)-9-(hydroxymethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-2,4-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]+	471.20134	206.0
[M+Na]+	493.18328	213.7
[M-H]-	469.18678	213.2
[M+NH4]+	488.22788	223.8
[M+K]+	509.15722	211.4
[M+H-H2O]+	453.19132	205.7
[M+HCOO]-	515.19226	213.3
[M+CH3COO]-	529.20791	233.0
[M+Na-2H]-	491.16873	203.0
[M]+	470.19351	209.9
[M]-	470.19461	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20134

206.0

[M+Na]+

493.18328

213.7

[M-H]-

469.18678

213.2

[M+NH4]+

488.22788

223.8

[M+K]+

509.15722

211.4

[M+H-H2O]+

453.19132

205.7

[M+HCOO]-

515.19226

213.3

[M+CH3COO]-

529.20791

233.0

[M+Na-2H]-

491.16873

203.0

[M]+

470.19351

209.9

[M]-

470.19461

209.9

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

Nimbic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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