CID 369514

Nsc641295

Structural Information

Molecular Formula
C42H68O16
SMILES
CC(=O)OC1C(C(COC1O[C@H]2CC[C@@]34C(C2(C)C)C(C[C@@H]5[C@@]3(O4)CC[C@]6(C5(C[C@@H](C6C7(CC[C@H](O7)C(C)(C)O)C)O)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI
InChI=1S/C42H68O16/c1-19(44)53-31-27(47)21(46)18-52-35(31)56-25-10-12-42-33(36(25,2)3)22(54-34-30(50)29(49)28(48)23(17-43)55-34)15-24-39(7)16-20(45)32(38(39,6)13-14-41(24,42)58-42)40(8)11-9-26(57-40)37(4,5)51/h20-35,43,45-51H,9-18H2,1-8H3/t20-,21?,22?,23?,24-,25-,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,38+,39?,40?,41-,42+/m0/s1
InChIKey
FPMKTOHSPZKRET-ZTXGWKAVSA-N
Compound name
[4,5-dihydroxy-2-[[(1S,3R,6S,11S,14S,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

828.45074 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.45802 270.6
[M+Na]+ 851.43996 274.1
[M-H]- 827.44346 269.1
[M+NH4]+ 846.48456 271.8
[M+K]+ 867.41390 271.2
[M+H-H2O]+ 811.44800 262.3
[M+HCOO]- 873.44894 273.0
[M+CH3COO]- 887.46459 276.0
[M+Na-2H]- 849.42541 289.9
[M]+ 828.45019 271.4
[M]- 828.45129 271.4
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

patents stripe