CID 157009741

Buddlenol d

Structural Information

Molecular Formula
C38H58O4
SMILES
C[C@H](CCC(C)C(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
InChI
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,28+,29+,30?,31-,32?,33?,37+,38-/m1/s1
InChIKey
NLHPCZDTMWKEFC-CQDFPANQSA-N
Compound name
[(3S,5S,10S,13R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.43353 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.44081 250.8
[M+Na]+ 601.42275 248.1
[M-H]- 577.42625 253.4
[M+NH4]+ 596.46735 261.3
[M+K]+ 617.39669 242.3
[M+H-H2O]+ 561.43079 242.4
[M+HCOO]- 623.43173 249.5
[M+CH3COO]- 637.44738 261.2
[M+Na-2H]- 599.40820 238.2
[M]+ 578.43298 245.5
[M]- 578.43408 245.5
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.