CID 128920

Lnd 623

Structural Information

Molecular Formula
C27H47NO6
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3(C(C2)CCC4C3CC[C@]5([C@]4(CC[C@@H]5C(C)O)N)C)C)O)O)O
InChI
InChI=1S/C27H47NO6/c1-14(29)18-9-12-27(28)20-6-5-16-13-17(34-24-23(32)22(31)21(30)15(2)33-24)7-10-25(16,3)19(20)8-11-26(18,27)4/h14-24,29-32H,5-13,28H2,1-4H3/t14?,15-,16?,17?,18-,19?,20?,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChIKey
RHGPTBMIKFUPQA-MWTGQHQQSA-N
Compound name
(2R,3R,4S,5R,6R)-2-[[(10S,13R,14R,17S)-14-amino-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

481.34033 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.34761 218.1
[M+Na]+ 504.32955 219.0
[M-H]- 480.33305 218.7
[M+NH4]+ 499.37415 231.7
[M+K]+ 520.30349 215.6
[M+H-H2O]+ 464.33759 213.0
[M+HCOO]- 526.33853 214.2
[M+CH3COO]- 540.35418 238.0
[M+Na-2H]- 502.31500 212.5
[M]+ 481.33978 208.0
[M]- 481.34088 208.0
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.