PubChemLite - 85269-22-3 (C21H34O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@@H]1[C@]2([C@H]3[C@@H](C[C@@](C[C@@H]3[C@@]([C@@]1(C)O)(/C(=C/O)/C2=O)O)(C)O)C)C

InChI

InChI=1S/C21H34O5/c1-7-11(2)16-19(5)15-12(3)8-18(4,24)9-13(15)21(26,20(16,6)25)14(10-22)17(19)23/h10-13,15-16,22,24-26H,7-9H2,1-6H3/b14-10+/t11-,12-,13+,15+,16-,18-,19-,20+,21+/m1/s1

InChIKey

FHJXKTOXQHRDTL-PSWVRJCXSA-N

Compound name

(1S,2S,4R,6R,7S,8R,10Z,11S,12R)-12-[(2R)-butan-2-yl]-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one

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]+	367.24791	189.1
[M+Na]+	389.22985	195.0
[M-H]-	365.23335	182.9
[M+NH4]+	384.27445	211.9
[M+K]+	405.20379	190.4
[M+H-H2O]+	349.23789	185.9
[M+HCOO]-	411.23883	187.9
[M+CH3COO]-	425.25448	218.2
[M+Na-2H]-	387.21530	193.2
[M]+	366.24008	190.0
[M]-	366.24118	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.24791

189.1

[M+Na]+

389.22985

195.0

[M-H]-

365.23335

182.9

[M+NH4]+

384.27445

211.9

[M+K]+

405.20379

190.4

[M+H-H2O]+

349.23789

185.9

[M+HCOO]-

411.23883

187.9

[M+CH3COO]-

425.25448

218.2

[M+Na-2H]-

387.21530

193.2

[M]+

366.24008

190.0

[M]-

366.24118

190.0

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

85269-22-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe