CID 11385304

(3s,7s,8r,9r,10s,13r,14r,17r)-17-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4)O)CO)O)O)C
InChI
InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18-,19+,21-,22+,23+,24+,25-,26+,27+,28+/m0/s1
InChIKey
SYIBODKBOJFRIS-LOQAYGTOSA-N
Compound name
(3S,7S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 215.9
[M+Na]+ 469.32882 217.1
[M-H]- 445.33232 213.5
[M+NH4]+ 464.37342 232.9
[M+K]+ 485.30276 210.9
[M+H-H2O]+ 429.33686 211.8
[M+HCOO]- 491.33780 214.8
[M+CH3COO]- 505.35345 228.8
[M+Na-2H]- 467.31427 209.4
[M]+ 446.33905 208.3
[M]- 446.34015 208.3
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.