CID 3033001

42716-81-4

Structural Information

Molecular Formula
C26H39NO5
SMILES
C[C@@H](C(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@H](CCC4([C@@H]3CCC2C1)O)C5=CC(=O)OC5)C)C)N
InChI
InChI=1S/C26H39NO5/c1-15(27)23(29)32-18-6-9-24(2)17(13-18)4-5-21-20(24)7-10-25(3)19(8-11-26(21,25)30)16-12-22(28)31-14-16/h12,15,17-21,30H,4-11,13-14,27H2,1-3H3/t15-,17?,18?,19+,20-,21+,24-,25+,26?/m0/s1
InChIKey
OGAWWRVDBJTMJG-BHPTVUAHSA-N
Compound name
[(8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.28284 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.29012 208.5
[M+Na]+ 468.27206 210.7
[M-H]- 444.27556 213.7
[M+NH4]+ 463.31666 226.8
[M+K]+ 484.24600 207.0
[M+H-H2O]+ 428.28010 203.5
[M+HCOO]- 490.28104 212.9
[M+CH3COO]- 504.29669 214.5
[M+Na-2H]- 466.25751 203.6
[M]+ 445.28229 201.6
[M]- 445.28339 201.6
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.