CID 57313671

Schembl6391438

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h7,16,18,20-25,28-29H,6,8-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
XRQLMOAMJVBUKQ-RVOWOUOISA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

400.33414 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 206.6
[M+Na]+ 423.32336 208.4
[M-H]- 399.32686 207.0
[M+NH4]+ 418.36796 225.1
[M+K]+ 439.29730 201.4
[M+H-H2O]+ 383.33140 200.9
[M+HCOO]- 445.33234 209.7
[M+CH3COO]- 459.34799 225.1
[M+Na-2H]- 421.30881 200.2
[M]+ 400.33359 199.0
[M]- 400.33469 199.0
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