CID 87467845

Di-ppg-3 myristyl ether adipate

Structural Information

Molecular Formula
C52H102O10
SMILES
CCCCCCCCCCCCCCOCC(C)OCC(C)OCC(C)OC(=O)CCCCC(=O)OC(C)COC(C)COC(C)COCCCCCCCCCCCCCC
InChI
InChI=1S/C52H102O10/c1-9-11-13-15-17-19-21-23-25-27-29-33-37-55-39-45(3)57-41-47(5)59-43-49(7)61-51(53)35-31-32-36-52(54)62-50(8)44-60-48(6)42-58-46(4)40-56-38-34-30-28-26-24-22-20-18-16-14-12-10-2/h45-50H,9-44H2,1-8H3
InChIKey
SNJKWPXWLBQHJA-UHFFFAOYSA-N
Compound name
bis[1-[1-(1-tetradecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

492
Patents

886.7473 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.75458 324.8
[M+Na]+ 909.73652 327.6
[M-H]- 885.74002 315.8
[M+NH4]+ 904.78112 340.7
[M+K]+ 925.71046 337.7
[M+H-H2O]+ 869.74456 328.2
[M+HCOO]- 931.74550 309.9
[M+CH3COO]- 945.76115 314.5
[M+Na-2H]- 907.72197 303.9
[M]+ 886.74675 330.5
[M]- 886.74785 330.5
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.