CID 71300868

Einecs 215-730-7

Structural Information

Molecular Formula
C37H60O12
SMILES
C[C@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C)C)[C@H]7C[C@@]([C@@H](O7)O)(C(C)C)O
InChI
InChI=1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3/t18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28-,29+,31-,32-,33+,34+,35+,36-,37+/m1/s1
InChIKey
KKUOJZVNLJCTPF-MLKKMGAUSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(1R)-1-[(2R,4S,5R)-4,5-dihydroxy-4-propan-2-yloxolan-2-yl]ethyl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

696.40845 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.41573 249.9
[M+Na]+ 719.39767 254.8
[M-H]- 695.40117 249.4
[M+NH4]+ 714.44227 251.7
[M+K]+ 735.37161 250.7
[M+H-H2O]+ 679.40571 236.9
[M+HCOO]- 741.40665 253.3
[M+CH3COO]- 755.42230 256.8
[M+Na-2H]- 717.38312 268.4
[M]+ 696.40790 254.4
[M]- 696.40900 254.4
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.