CID 5284184

Arapaimol-b

Structural Information

Molecular Formula
C27H48O6
SMILES
C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C
InChI
InChI=1S/C27H48O6/c1-15(5-4-6-16(13-28)14-29)18-7-8-19-25-20(11-24(33)27(18,19)3)26(2)12-23(32)21(30)9-17(26)10-22(25)31/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
MHKBMAGLFQUWNK-WFCMISQWSA-N
Compound name
(2S,3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,12-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

468.3451 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.35238 218.5
[M+Na]+ 491.33432 218.3
[M-H]- 467.33782 213.3
[M+NH4]+ 486.37892 231.5
[M+K]+ 507.30826 212.9
[M+H-H2O]+ 451.34236 215.3
[M+HCOO]- 513.34330 214.2
[M+CH3COO]- 527.35895 230.6
[M+Na-2H]- 489.31977 210.8
[M]+ 468.34455 210.7
[M]- 468.34565 210.7
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

patents stripe