CID 12311104

Chembl4102829

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@H](CO6)CO
InChI
InChI=1S/C27H42O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h4,16-17,19-24,28-29H,5-15H2,1-3H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
NZQMLFKQRZBSPM-CAKNJAFZSA-N
Compound name
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

430.30832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 207.1
[M+Na]+ 453.29754 210.7
[M-H]- 429.30104 211.8
[M+NH4]+ 448.34214 226.2
[M+K]+ 469.27148 205.2
[M+H-H2O]+ 413.30558 200.4
[M+HCOO]- 475.30652 206.3
[M+CH3COO]- 489.32217 212.7
[M+Na-2H]- 451.28299 202.8
[M]+ 430.30777 198.7
[M]- 430.30887 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.