CID 104772

Ici-164384

Structural Information

Molecular Formula
C34H55NO3
SMILES
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O
InChI
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
InChIKey
BVVFOLSZMQVDKV-KXQIQQEYSA-N
Compound name
N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

248
References

895
Patents

525.4182 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.42548 239.4
[M+Na]+ 548.40742 245.1
[M+NH4]+ 543.45202 246.9
[M+K]+ 564.38136 236.2
[M-H]- 524.41092 241.1
[M+Na-2H]- 546.39287 237.0
[M]+ 525.41765 240.5
[M]- 525.41875 240.5
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

patents stripe