CID 5278655

131010-92-9

Structural Information

Molecular Formula
C33H54O11S2
SMILES
CCCC12O[C@H]3C[C@H]4C5CC[C@H]6C[C@@H]([C@H](C[C@@]6(C5CC[C@@]4(C3[C@](O1)([C@H](O2)C/C(=C/C)/C(C)C)C)C)C)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C33H54O11S2/c1-8-13-33-40-26-17-24-22-11-10-21-16-25(42-45(34,35)36)27(43-46(37,38)39)18-31(21,6)23(22)12-14-30(24,5)29(26)32(7,44-33)28(41-33)15-20(9-2)19(3)4/h9,19,21-29H,8,10-18H2,1-7H3,(H,34,35,36)(H,37,38,39)/b20-9-/t21-,22?,23?,24-,25-,26-,27-,28+,29?,30-,31-,32+,33?/m0/s1
InChIKey
GGTAWIYDMUIMCA-WXDVXICFSA-N
Compound name
[(1S,3S,7S,9S,10S,12S,16S,18S,22R)-1,3,7-trimethyl-22-[(Z)-2-propan-2-ylbut-2-enyl]-20-propyl-9-sulfooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.3107 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.31798 235.8
[M+Na]+ 713.29992 234.3
[M-H]- 689.30342 233.0
[M+NH4]+ 708.34452 245.4
[M+K]+ 729.27386 237.8
[M+H-H2O]+ 673.30796 238.8
[M+HCOO]- 735.30890 219.2
[M+CH3COO]- 749.32455 268.9
[M+Na-2H]- 711.28537 246.1
[M]+ 690.31015 244.3
[M]- 690.31125 244.3
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.