CID 171116429

Nannosterol a

Structural Information

Molecular Formula
C27H46O5
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI
InChI=1S/C27H46O5/c1-15(6-7-22(31)25(2,3)32)19-14-21(30)24-23-18(9-11-27(19,24)5)26(4)10-8-17(28)12-16(26)13-20(23)29/h15-19,21-24,28,30-32H,6-14H2,1-5H3/t15-,16-,17+,18+,19-,21-,22-,23+,24+,26+,27-/m1/s1
InChIKey
LESANLDVJHWDCZ-QWJGFKRLSA-N
Compound name
(3S,5R,8R,9S,10S,13R,14S,15R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,15-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.33453 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.34181 214.4
[M+Na]+ 473.32375 214.9
[M-H]- 449.32725 211.8
[M+NH4]+ 468.36835 229.3
[M+K]+ 489.29769 210.1
[M+H-H2O]+ 433.33179 211.3
[M+HCOO]- 495.33273 211.7
[M+CH3COO]- 509.34838 230.6
[M+Na-2H]- 471.30920 209.0
[M]+ 450.33398 206.9
[M]- 450.33508 206.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.