CID 54672377

Chembl4207574

Structural Information

Molecular Formula
C37H58O11
SMILES
C[C@H](C[C@H]([C@H](C(C)(C)O)O)OC(=O)C)[C@H]1C(=O)[C@@H]([C@@]2([C@@]1(CC[C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)O
InChI
InChI=1S/C37H58O11/c1-18(15-21(47-19(2)38)29(43)33(5,6)45)25-27(41)30(44)35(8)23-10-9-22-32(3,4)24(48-31-28(42)26(40)20(39)16-46-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h10,18,20-22,24-26,28-31,39-40,42-45H,9,11-17H2,1-8H3/t18-,20-,21-,22+,24+,25+,26+,28-,29-,30+,31+,34-,35-,36-,37+/m1/s1
InChIKey
HMBXWIISEWSWQK-QMIZWMDOSA-N
Compound name
[(3R,4R,6R)-2,3-dihydroxy-6-[(1R,3R,6S,8R,12R,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]-2-methylheptan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.3979 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.40518 239.2
[M+Na]+ 701.38712 245.6
[M-H]- 677.39062 239.3
[M+NH4]+ 696.43172 241.5
[M+K]+ 717.36106 235.2
[M+H-H2O]+ 661.39516 224.1
[M+HCOO]- 723.39610 243.4
[M+CH3COO]- 737.41175 270.0
[M+Na-2H]- 699.37257 260.6
[M]+ 678.39735 248.2
[M]- 678.39845 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.