1-[(1r,4r,6r,7s,10s,13r,15s)-7-hydroxy-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-13-yl]-2-methylpropane-1,2-diol (C20H30O6)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2[C@@H](CO[C@@H]3C2=C[C@@H](O3)C(C(C)(C)O)O)C(=C)C[C@@H]4[C@H]1O4)O

InChI

InChI=1S/C20H30O6/c1-10-7-15-17(25-15)20(4,23)6-5-11-12-8-14(16(21)19(2,3)22)26-18(12)24-9-13(10)11/h8,11,13-18,21-23H,1,5-7,9H2,2-4H3/t11-,13+,14-,15-,16?,17-,18+,20+/m1/s1

InChIKey

CWQXZHGXSAZDMP-MHBSPTNUSA-N

Compound name

1-[(1R,4R,6R,7S,10S,13R,15S)-7-hydroxy-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-13-yl]-2-methylpropane-1,2-diol

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]+	367.211496	204.5
[M+Na]+	389.193438	204.1
[M-H]-	365.196944	203.8
[M+NH4]+	384.238043	204.0
[M+K]+	405.167378	204.8
[M+H-H2O]+	349.201480	196.5
[M+HCOO]-	411.202421	204.4
[M+CH3COO]-	425.218071	204.8
[M+Na-2H]-	387.178886	205.3
[M]+	366.20367142	204.0
[M]-	366.20476858	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.211496

204.5

[M+Na]+

389.193438

204.1

[M-H]-

365.196944

203.8

[M+NH4]+

384.238043

204.0

[M+K]+

405.167378

204.8

[M+H-H2O]+

349.201480

196.5

[M+HCOO]-

411.202421

204.4

[M+CH3COO]-

425.218071

204.8

[M+Na-2H]-

387.178886

205.3

[M]+

366.20367142

204.0

[M]-

366.20476858

204.0

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

1-[(1r,4r,6r,7s,10s,13r,15s)-7-hydroxy-7-methyl-2-methylidene-5,14,16-trioxatetracyclo[8.7.0.04,6.011,15]heptadec-11-en-13-yl]-2-methylpropane-1,2-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe