CID 16394575

Caprospinol

Structural Information

Molecular Formula
C33H52O4
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

compound 2d structure
3
Annotation Hits

4
References

0
Patents

512.38654 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.39382 232.5
[M+Na]+ 535.37576 238.4
[M+NH4]+ 530.42036 244.8
[M+K]+ 551.34970 229.0
[M-H]- 511.37926 237.8
[M+Na-2H]- 533.36121 229.8
[M]+ 512.38599 235.1
[M]- 512.38709 235.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.