CID 101909949

(1r,3r,3ar,6r,7r,7as)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-3-[(e,2r)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7a-hexahydro-1h-indene-1,6,7-triol

Structural Information

Molecular Formula
C27H42O4
SMILES
CC1=C(C=C(C=C1)O)CC[C@@]2([C@@H](CC[C@]3([C@H]2[C@@H](C[C@@H]3[C@H](C)/C=C/CC(C)C)O)C)O)O
InChI
InChI=1S/C27H42O4/c1-17(2)7-6-8-19(4)22-16-23(29)25-26(22,5)13-12-24(30)27(25,31)14-11-20-15-21(28)10-9-18(20)3/h6,8-10,15,17,19,22-25,28-31H,7,11-14,16H2,1-5H3/b8-6+/t19-,22-,23-,24-,25-,26-,27+/m1/s1
InChIKey
PKDBKCNGYSFGER-UPDZUKMCSA-N
Compound name
(1R,3R,3aR,6R,7R,7aS)-7-[2-(5-hydroxy-2-methylphenyl)ethyl]-3a-methyl-3-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7a-hexahydro-1H-indene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 209.4
[M+Na]+ 453.29754 212.8
[M-H]- 429.30104 210.4
[M+NH4]+ 448.34214 223.9
[M+K]+ 469.27148 206.7
[M+H-H2O]+ 413.30558 205.0
[M+HCOO]- 475.30652 216.7
[M+CH3COO]- 489.32217 225.5
[M+Na-2H]- 451.28299 202.5
[M]+ 430.30777 206.6
[M]- 430.30887 206.6
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.