CID 171116431

2beta,3beta,6,20r,25-pentahydroxycholesta-5,8(14),9(11)-trien-7,22-dione

Structural Information

Molecular Formula
C27H38O7
SMILES
C[C@]12CC=C3C(=C1CC[C@@H]2[C@](C)(C(=O)CCC(C)(C)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
InChI
InChI=1S/C27H38O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h8,17-19,28-29,31,33-34H,6-7,9-13H2,1-5H3/t17-,18+,19+,25+,26-,27-/m1/s1
InChIKey
QNPLHBQSPYAHLZ-RBRSYRCZSA-N
Compound name
(2S,3R,10R,13R,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,6-trihydroxy-10,13-dimethyl-1,2,3,4,12,15,16,17-octahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.26175 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.26903 215.0
[M+Na]+ 497.25097 219.0
[M-H]- 473.25447 213.0
[M+NH4]+ 492.29557 228.6
[M+K]+ 513.22491 215.0
[M+H-H2O]+ 457.25901 212.7
[M+HCOO]- 519.25995 215.0
[M+CH3COO]- 533.27560 232.5
[M+Na-2H]- 495.23642 215.5
[M]+ 474.26120 213.2
[M]- 474.26230 213.2
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.