PubChemLite - Caprospinol (C33H52O4)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C

InChI

InChI=1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21-,22+,24+,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1

InChIKey

VMOZFSWFUBLCNN-AAPULDEBSA-N

Compound name

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexanoate

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]+	513.39382	231.3
[M+Na]+	535.37576	232.7
[M-H]-	511.37926	237.1
[M+NH4]+	530.42036	247.9
[M+K]+	551.34970	227.6
[M+H-H2O]+	495.38380	223.3
[M+HCOO]-	557.38474	230.3
[M+CH3COO]-	571.40039	235.3
[M+Na-2H]-	533.36121	223.2
[M]+	512.38599	226.0
[M]-	512.38709	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.39382

231.3

[M+Na]+

535.37576

232.7

[M-H]-

511.37926

237.1

[M+NH4]+

530.42036

247.9

[M+K]+

551.34970

227.6

[M+H-H2O]+

495.38380

223.3

[M+HCOO]-

557.38474

230.3

[M+CH3COO]-

571.40039

235.3

[M+Na-2H]-

533.36121

223.2

[M]+

512.38599

226.0

[M]-

512.38709

226.0

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

Caprospinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe