Ns00067467 (C19H24O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](C=CC2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)O)C(=O)O

InChI

InChI=1S/C19H24O6/c1-9-7-18-8-19(9,25)6-5-11(18)10-3-4-12(20)17(2,16(23)24)13(10)14(18)15(21)22/h3-4,10-14,20,25H,1,5-8H2,2H3,(H,21,22)(H,23,24)/t10?,11-,12-,13+,14+,17+,18-,19-/m0/s1

InChIKey

DNMIABHHKIGIKM-SOJNWOLKSA-N

Compound name

(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-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]+	349.164576	181.6
[M+Na]+	371.146518	188.0
[M-H]-	347.150024	181.1
[M+NH4]+	366.191123	204.6
[M+K]+	387.120458	182.6
[M+H-H2O]+	331.154560	180.2
[M+HCOO]-	393.155501	187.8
[M+CH3COO]-	407.171151	206.3
[M+Na-2H]-	369.131966	181.0
[M]+	348.15675142	177.9
[M]-	348.15784858	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.164576

181.6

[M+Na]+

371.146518

188.0

[M-H]-

347.150024

181.1

[M+NH4]+

366.191123

204.6

[M+K]+

387.120458

182.6

[M+H-H2O]+

331.154560

180.2

[M+HCOO]-

393.155501

187.8

[M+CH3COO]-

407.171151

206.3

[M+Na-2H]-

369.131966

181.0

[M]+

348.15675142

177.9

[M]-

348.15784858

177.9

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

Ns00067467

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe