PubChemLite - (1r,4r,7r,8s,9r,11r)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione (C15H18O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O

InChI

InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1

InChIKey

MOLPUWBMSBJXER-NRSGSQFTSA-N

Compound name

(1S,4R,7S,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

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]+	327.10744	162.0
[M+Na]+	349.08938	171.2
[M-H]-	325.09288	169.6
[M+NH4]+	344.13398	185.8
[M+K]+	365.06332	171.8
[M+H-H2O]+	309.09742	166.1
[M+HCOO]-	371.09836	174.4
[M+CH3COO]-	385.11401	201.9
[M+Na-2H]-	347.07483	167.2
[M]+	326.09961	167.2
[M]-	326.10071	167.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.10744

162.0

[M+Na]+

349.08938

171.2

[M-H]-

325.09288

169.6

[M+NH4]+

344.13398

185.8

[M+K]+

365.06332

171.8

[M+H-H2O]+

309.09742

166.1

[M+HCOO]-

371.09836

174.4

[M+CH3COO]-

385.11401

201.9

[M+Na-2H]-

347.07483

167.2

[M]+

326.09961

167.2

[M]-

326.10071

167.2

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

(1r,4r,7r,8s,9r,11r)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe