CID 171119131

(2r,6r)-6-[(7r,8s,9s,10r,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptanoic acid

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@H](CCC(=O)[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C27H40O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h13,15-16,19-21,23-24,30H,5-12,14H2,1-4H3,(H,31,32)/t15-,16-,19-,20+,21+,23-,24+,26+,27-/m1/s1
InChIKey
ZJWCOQKCDLLIIY-PHSSNBPSSA-N
Compound name
(2R,6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 210.3
[M+Na]+ 467.27679 211.3
[M-H]- 443.28029 210.4
[M+NH4]+ 462.32139 226.2
[M+K]+ 483.25073 206.9
[M+H-H2O]+ 427.28483 205.7
[M+HCOO]- 489.28577 212.1
[M+CH3COO]- 503.30142 233.0
[M+Na-2H]- 465.26224 203.2
[M]+ 444.28702 204.9
[M]- 444.28812 204.9
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.