CID 9547615

(5z,7e)-(1s,3r)-11-(3-acetoxy-1-propynyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol

Structural Information

Molecular Formula
C32H46O5
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC(=C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C#CCOC(=O)C)C
InChI
InChI=1S/C32H46O5/c1-21(9-7-15-31(4,5)36)28-13-14-29-26(12-11-25-18-27(34)19-30(35)22(25)2)17-24(20-32(28,29)6)10-8-16-37-23(3)33/h11-12,17,21,27-30,34-36H,2,7,9,13-16,18-20H2,1,3-6H3/b25-11-,26-12+/t21-,27-,28-,29+,30+,32-/m1/s1
InChIKey
XRMZLIWRUWAKBZ-SGYPUKBOSA-N
Compound name
3-[(3R,3aR,7E,7aR)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3a-methyl-2,3,4,7a-tetrahydro-1H-inden-5-yl]prop-2-ynyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.33453 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.34181 232.9
[M+Na]+ 533.32375 237.3
[M-H]- 509.32725 232.6
[M+NH4]+ 528.36835 241.5
[M+K]+ 549.29769 226.5
[M+H-H2O]+ 493.33179 222.7
[M+HCOO]- 555.33273 232.9
[M+CH3COO]- 569.34838 241.9
[M+Na-2H]- 531.30920 222.6
[M]+ 510.33398 223.3
[M]- 510.33508 223.3
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.