CID 171118695

(22e,24r)-3beta,5alpha,6beta-trihydroxy-9,11-seco-ergosta-7,22-dien-9-one

Structural Information

Molecular Formula
C28H46O4
SMILES
CC[C@]1([C@@H](CC[C@@H]1[C@H](C)/C=C/[C@H](C)C(C)C)C2=C[C@H]([C@]3(C[C@H](CC[C@@]3(C2=O)C)O)O)O)C
InChI
InChI=1S/C28H46O4/c1-8-26(6)22(19(5)10-9-18(4)17(2)3)11-12-23(26)21-15-24(30)28(32)16-20(29)13-14-27(28,7)25(21)31/h9-10,15,17-20,22-24,29-30,32H,8,11-14,16H2,1-7H3/b10-9+/t18-,19+,20-,22+,23-,24+,26+,27+,28-/m0/s1
InChIKey
FKUSCLDRWMFGIB-XVYNIBNWSA-N
Compound name
(4R,4aR,6S,8aS)-2-[(1R,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-ethyl-2-methylcyclopentyl]-4,4a,6-trihydroxy-8a-methyl-5,6,7,8-tetrahydro-4H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 210.2
[M+Na]+ 469.32882 212.8
[M-H]- 445.33232 211.8
[M+NH4]+ 464.37342 226.5
[M+K]+ 485.30276 208.0
[M+H-H2O]+ 429.33686 207.1
[M+HCOO]- 491.33780 214.9
[M+CH3COO]- 505.35345 231.3
[M+Na-2H]- 467.31427 202.2
[M]+ 446.33905 205.9
[M]- 446.34015 205.9
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.