77288-90-5 (C19H24O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@H](C4)C(=C)C5)O)C(=O)O)OC2=O)O

InChI

InChI=1S/C19H24O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12+,13-,14-,17-,18+,19-/m1/s1

InChIKey

VFOHPKBOIYTDJT-CCGADRJDSA-N

Compound name

(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-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]+	349.164576	178.3
[M+Na]+	371.146518	185.3
[M-H]-	347.150024	181.0
[M+NH4]+	366.191123	203.0
[M+K]+	387.120458	180.2
[M+H-H2O]+	331.154560	177.5
[M+HCOO]-	393.155501	184.3
[M+CH3COO]-	407.171151	187.5
[M+Na-2H]-	369.131966	177.2
[M]+	348.15675142	175.8
[M]-	348.15784858	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.164576

178.3

[M+Na]+

371.146518

185.3

[M-H]-

347.150024

181.0

[M+NH4]+

366.191123

203.0

[M+K]+

387.120458

180.2

[M+H-H2O]+

331.154560

177.5

[M+HCOO]-

393.155501

184.3

[M+CH3COO]-

407.171151

187.5

[M+Na-2H]-

369.131966

177.2

[M]+

348.15675142

175.8

[M]-

348.15784858

175.8

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

77288-90-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe