CID 54672303

[(1s,3r,4r,5r,6r,9r,10s,11r,12s,16r,18s,21r)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-8-oxo-18-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-enyl] acetate

Structural Information

Molecular Formula
C34H50O11
SMILES
C[C@@H]1CC(=O)[C@@H]([C@@]2([C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)O)O
InChI
InChI=1S/C34H50O11/c1-15-11-17(36)26(40)34(42)25(15)31(6)22(44-16(2)35)12-33-14-32(33)10-9-21(45-27-24(39)23(38)18(37)13-43-27)29(3,4)19(32)7-8-20(33)30(31,5)28(34)41/h8,15,18-19,21-28,37-42H,7,9-14H2,1-6H3/t15-,18-,19+,21+,22-,23+,24-,25-,26+,27+,28-,30-,31-,32-,33+,34-/m1/s1
InChIKey
UURDLKUEUYKSTO-IBTWAYGKSA-N
Compound name
[(1S,3R,4R,5R,6R,9R,10S,11R,12S,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3353 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34258 241.4
[M+Na]+ 657.32452 247.7
[M-H]- 633.32802 238.8
[M+NH4]+ 652.36912 242.8
[M+K]+ 673.29846 238.2
[M+H-H2O]+ 617.33256 228.4
[M+HCOO]- 679.33350 244.8
[M+CH3COO]- 693.34915 248.6
[M+Na-2H]- 655.30997 259.9
[M]+ 634.33475 244.5
[M]- 634.33585 244.5
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.