CID 3011619

Chembl501254

Structural Information

Molecular Formula
C48H80O12S
SMILES
C[C@H](CCC1(CO1)C(C)(C)O)[C@H]2CC=C3[C@@]2([C@H]([C@@H](C4=C3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCCCCO)C)O)OC(=O)C)C
InChI
InChI=1S/C48H80O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h25,32,35,37-38,41-43,49,52-53H,9-24,26-31H2,1-8H3,(H,54,55,56)/t32-,35-,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1
InChIKey
LGHUFCYDBTXXCS-UHODCKRESA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-11-hydroxy-17-[(2R)-4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 16-hydroxyhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.53705 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.54433 251.9
[M+Na]+ 903.52627 261.1
[M-H]- 879.52977 253.5
[M+NH4]+ 898.57087 255.3
[M+K]+ 919.50021 246.7
[M+H-H2O]+ 863.53431 237.2
[M+HCOO]- 925.53525 257.0
[M+CH3COO]- 939.55090 301.3
[M+Na-2H]- 901.51172 274.5
[M]+ 880.53650 265.0
[M]- 880.53760 265.0
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.