CID 3011620

L-681512-4

Structural Information

Molecular Formula
C48H82O12S
SMILES
C[C@H](CCC1(CO1)C(C)(C)O)[C@H]2CCC3[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/C48H82O12S/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/h32,35-38,41-43,49,52-53H,9-31H2,1-8H3,(H,54,55,56)/t32-,35-,36?,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1
InChIKey
NUOVIAPJOSFRAJ-FRCVJQAWSA-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-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] 16-hydroxyhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.5527 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.55998 253.3
[M+Na]+ 905.54192 262.0
[M-H]- 881.54542 254.4
[M+NH4]+ 900.58652 256.4
[M+K]+ 921.51586 248.0
[M+H-H2O]+ 865.54996 238.6
[M+HCOO]- 927.55090 258.0
[M+CH3COO]- 941.56655 301.7
[M+Na-2H]- 903.52737 275.9
[M]+ 882.55215 265.0
[M]- 882.55325 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

literature stripe

Patent stripe

No patent data available for this compound.