CID 163191757

(7r,8r,9s,10r,12s,13r,14s,17r)-17-[(2r)-5,6-dihydroxy-6-methylheptan-2-yl]-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C
InChI
InChI=1S/C27H44O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h12,15,18-24,29-32H,6-11,13-14H2,1-5H3/t15-,18-,19+,20+,21-,22?,23+,24+,26+,27-/m1/s1
InChIKey
RLXAPPIBYACUSX-GYXSHVEISA-N
Compound name
(7R,8R,9S,10R,12S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.31888 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 213.4
[M+Na]+ 471.30810 214.9
[M-H]- 447.31160 211.3
[M+NH4]+ 466.35270 228.5
[M+K]+ 487.28204 210.0
[M+H-H2O]+ 431.31614 210.1
[M+HCOO]- 493.31708 212.2
[M+CH3COO]- 507.33273 230.2
[M+Na-2H]- 469.29355 208.9
[M]+ 448.31833 207.4
[M]- 448.31943 207.4
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.