CID 101497650

Schembl26641880

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2=C3C=C[C@]4(C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O
InChI
InChI=1S/C27H44O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-20,22,24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,22-,24+,25-,26-,27-/m1/s1
InChIKey
JVKATXXFNVGWKA-BREPCKMYSA-N
Compound name
(3S,5S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.33414 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 206.5
[M+Na]+ 423.32336 209.3
[M-H]- 399.32686 207.3
[M+NH4]+ 418.36796 226.8
[M+K]+ 439.29730 202.7
[M+H-H2O]+ 383.33140 200.4
[M+HCOO]- 445.33234 210.9
[M+CH3COO]- 459.34799 224.4
[M+Na-2H]- 421.30881 202.6
[M]+ 400.33359 201.2
[M]- 400.33469 201.2
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

patents stripe