CID 3011644

Chembl507659

Structural Information

Molecular Formula
C36H55NO8
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)O)OC(=O)CCC(=O)NO)C)O)OC(=O)C)C
InChI
InChI=1S/C36H55NO8/c1-19(2)20(3)10-11-21(4)24-13-14-25-23-12-15-27-34(6,7)32(42)26(45-29(40)17-16-28(39)37-43)18-35(27,8)30(23)31(41)33(36(24,25)9)44-22(5)38/h14,19,21,24,26-27,31-33,41-43H,3,10-13,15-18H2,1-2,4-9H3,(H,37,39)/t21-,24-,26-,27+,31-,32+,33+,35+,36-/m1/s1
InChIKey
PDDGRGIDAMHZDF-DPQHJISKSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-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-2-yl] 4-(hydroxyamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.39276 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.40004 247.1
[M+Na]+ 652.38198 246.4
[M-H]- 628.38548 245.1
[M+NH4]+ 647.42658 256.7
[M+K]+ 668.35592 245.1
[M+H-H2O]+ 612.39002 244.9
[M+HCOO]- 674.39096 245.1
[M+CH3COO]- 688.40661 271.2
[M+Na-2H]- 650.36743 237.9
[M]+ 629.39221 248.2
[M]- 629.39331 248.2
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.