CID 171117813

(22e,24r)-11alpha-acetoxy-25-hydroxy,5alpha-ergosta-7,22-diene-3,6-dione

Structural Information

Molecular Formula
C30H44O5
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(C[C@H](C3C2=CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)OC(=O)C)C
InChI
InChI=1S/C30H44O5/c1-17(8-9-18(2)28(4,5)34)22-10-11-23-21-15-25(33)24-14-20(32)12-13-29(24,6)27(21)26(35-19(3)31)16-30(22,23)7/h8-9,15,17-18,22-24,26-27,34H,10-14,16H2,1-7H3/b9-8+/t17-,18+,22-,23+,24-,26-,27?,29+,30-/m1/s1
InChIKey
UBUHDBUDXLYTAK-NYVVHXDASA-N
Compound name
[(5S,10R,11R,13R,14R,17R)-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-3,6-dioxo-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.31888 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.32616 219.5
[M+Na]+ 507.30810 221.5
[M-H]- 483.31160 221.0
[M+NH4]+ 502.35270 235.0
[M+K]+ 523.28204 217.0
[M+H-H2O]+ 467.31614 215.3
[M+HCOO]- 529.31708 221.4
[M+CH3COO]- 543.33273 242.6
[M+Na-2H]- 505.29355 213.8
[M]+ 484.31833 216.6
[M]- 484.31943 216.6
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.