CID 129907012

[dihydroxy-(hydroxymethyl)-isopropenyl-trimethyl-[?]yl] benzoate

Structural Information

Molecular Formula
C37H50O9
SMILES
C[C@@H]1CCCCCCCC23O[C@]45[C@@H](C[C@H](C([C@@H]4[C@H]6[C@](O6)([C@H]([C@]7([C@H]5[C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)O)O)CO)(O2)O3)C(=C)C)C
InChI
InChI=1S/C37H50O9/c1-20(2)25-18-22(4)36-27-26-21(3)14-10-7-6-8-13-17-34(44-36)45-37(25,46-34)28(36)30-33(19-38,43-30)32(40)35(27,41)29(23(26)5)42-31(39)24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26+,27-,28-,29+,30+,32-,33+,34?,35-,36+,37?/m1/s1
InChIKey
KECPKXKJFMTLTM-XHSURNCRSA-N
Compound name
[(1S,2R,4S,6R,7S,9R,10S,11S,12S,13S,14S,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.15,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.34546 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.35274 229.0
[M+Na]+ 661.33468 229.0
[M-H]- 637.33818 232.2
[M+NH4]+ 656.37928 227.8
[M+K]+ 677.30862 234.4
[M+H-H2O]+ 621.34272 223.6
[M+HCOO]- 683.34366 214.4
[M+CH3COO]- 697.35931 229.2
[M+Na-2H]- 659.32013 227.3
[M]+ 638.34491 237.0
[M]- 638.34601 237.0
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.