CID 6477293

4-(diacetoxy-dimethyl-phenyl-dispiro[[?]]yl)pentanoic acid

Structural Information

Molecular Formula
C40H56O10
SMILES
CC(CCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@H](C[C@H]4[C@@]3(CCC5(C4)OOC6(CCC(CC6)C7=CC=CC=C7)OO5)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C40H56O10/c1-24(11-14-35(43)44)30-12-13-31-36-32(22-34(38(30,31)5)46-26(3)42)37(4)19-20-40(23-29(37)21-33(36)45-25(2)41)49-47-39(48-50-40)17-15-28(16-18-39)27-9-7-6-8-10-27/h6-10,24,28-34,36H,11-23H2,1-5H3,(H,43,44)/t24?,28?,29-,30-,31?,32?,33+,34+,36?,37+,38-,39?,40?/m1/s1
InChIKey
VAGWGTPYSNIEAI-JXLUZXBMSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.3873 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.39458 259.0
[M+Na]+ 719.37652 256.0
[M-H]- 695.38002 266.6
[M+NH4]+ 714.42112 262.2
[M+K]+ 735.35046 259.8
[M+H-H2O]+ 679.38456 248.9
[M+HCOO]- 741.38550 248.3
[M+CH3COO]- 755.40115 258.7
[M+Na-2H]- 717.36197 251.9
[M]+ 696.38675 254.4
[M]- 696.38785 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.