CID 14354217

Campest-22e-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol

Structural Information

Molecular Formula
C28H48O9
SMILES
C[C@H](/C=C/[C@@H](CO)C(C)(C)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@]4([C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)O)C)O)O
InChI
InChI=1S/C28H48O9/c1-15(6-7-16(14-29)23(2,3)34)17-12-20(31)28(37)24(17,4)11-9-19-25(5)10-8-18(30)22(33)27(25,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3/b7-6+/t15-,16+,17-,18+,19-,20+,21+,22+,24-,25-,26+,27-,28+/m1/s1
InChIKey
HLYVWVNIGBGPKS-ALUWKOBPSA-N
Compound name
(3S,4S,5R,6S,8S,9R,10R,13R,14R,15S,17R)-17-[(E,2R,5S)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,8,14,15-heptol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.32983 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.33711 228.2
[M+Na]+ 551.31905 230.3
[M-H]- 527.32255 219.8
[M+NH4]+ 546.36365 242.5
[M+K]+ 567.29299 227.0
[M+H-H2O]+ 511.32709 229.7
[M+HCOO]- 573.32803 218.3
[M+CH3COO]- 587.34368 234.5
[M+Na-2H]- 549.30450 227.9
[M]+ 528.32928 222.4
[M]- 528.33038 222.4
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.