CID 24801250

1058719-76-8

Structural Information

Molecular Formula
C26H43NO2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)NCC(C)C
InChI
InChI=1S/C26H43NO2/c1-16(2)15-27-24(29)17(3)21-8-9-22-20-7-6-18-14-19(28)10-12-25(18,4)23(20)11-13-26(21,22)5/h7,16-19,21-23,28H,6,8-15H2,1-5H3,(H,27,29)/t17-,18-,19-,21+,22-,23-,25-,26+/m0/s1
InChIKey
HUMXZYXRXDDZOG-LFZVSNMSSA-N
Compound name
(2S)-2-[(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-methylpropyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.32938 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.33666 204.2
[M+Na]+ 424.31860 204.7
[M-H]- 400.32210 205.6
[M+NH4]+ 419.36320 222.5
[M+K]+ 440.29254 199.4
[M+H-H2O]+ 384.32664 198.1
[M+HCOO]- 446.32758 209.1
[M+CH3COO]- 460.34323 229.2
[M+Na-2H]- 422.30405 198.9
[M]+ 401.32883 196.4
[M]- 401.32993 196.4
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.