CID 121428882

Edp-305

Structural Information

Molecular Formula
C36H58N2O5S
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCNC(=O)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C)C)C)O
InChI
InChI=1S/C36H58N2O5S/c1-8-26-30-21-24(39)15-18-36(30,7)29-16-19-35(6)27(13-14-28(35)31(29)32(26)40)22(2)17-20-37-33(41)38-44(42,43)25-11-9-23(10-12-25)34(3,4)5/h9-12,22,24,26-32,39-40H,8,13-21H2,1-7H3,(H2,37,38,41)/t22-,24-,26-,27-,28+,29+,30+,31+,32-,35-,36-/m1/s1
InChIKey
SJKLCUGQVVYDCX-HRNVLBFRSA-N
Compound name
1-(4-tert-butylphenyl)sulfonyl-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

888
Patents

630.4066 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.41388 245.6
[M+Na]+ 653.39582 242.9
[M-H]- 629.39932 246.3
[M+NH4]+ 648.44042 253.7
[M+K]+ 669.36976 239.3
[M+H-H2O]+ 613.40386 241.0
[M+HCOO]- 675.40480 240.4
[M+CH3COO]- 689.42045 269.3
[M+Na-2H]- 651.38127 244.0
[M]+ 630.40605 242.4
[M]- 630.40715 242.4
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