CID 53432411

Einecs 303-509-9

Structural Information

Molecular Formula
C44H84N2O9S
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCNC(=O)CC(C(=O)NCCOC(=O)CCCCCCCCCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C44H84N2O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(48)54-37-35-45-41(47)39-40(56(51,52)53)44(50)46-36-38-55-43(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,45,47)(H,46,50)(H,51,52,53)
InChIKey
JFCZOLOXHBZSKN-UHFFFAOYSA-N
Compound name
1,4-bis(2-octadecanoyloxyethylamino)-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

816.5898 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.59708 302.2
[M+Na]+ 839.57902 306.0
[M-H]- 815.58252 296.7
[M+NH4]+ 834.62362 309.8
[M+K]+ 855.55296 310.6
[M+H-H2O]+ 799.58706 299.0
[M+HCOO]- 861.58800 294.2
[M+CH3COO]- 875.60365 300.3
[M+Na-2H]- 837.56447 281.7
[M]+ 816.58925 301.4
[M]- 816.59035 301.4
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.