CID 3011651

Chembl444993

Structural Information

Molecular Formula
C34H53NO6
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)CN)O)C)O)OC(=O)C)C
InChI
InChI=1S/C34H53NO6/c1-18(2)19(3)10-11-20(4)23-13-14-24-22-12-15-26-32(6,7)30(41-27(38)17-35)25(37)16-33(26,8)28(22)29(39)31(34(23,24)9)40-21(5)36/h14,18,20,23,25-26,29-31,37,39H,3,10-13,15-17,35H2,1-2,4-9H3/t20-,23-,25-,26+,29-,30+,31+,33+,34-/m1/s1
InChIKey
BBIDGXNKWANUCQ-AIHAIGDISA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.38727 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.39455 238.3
[M+Na]+ 594.37649 239.6
[M-H]- 570.37999 237.9
[M+NH4]+ 589.42109 251.2
[M+K]+ 610.35043 236.6
[M+H-H2O]+ 554.38453 235.3
[M+HCOO]- 616.38547 238.4
[M+CH3COO]- 630.40112 263.0
[M+Na-2H]- 592.36194 228.8
[M]+ 571.38672 237.8
[M]- 571.38782 237.8
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.