CID 6448310

Oxacyclotriacont-3-en-2-one, 30-(2,10-bis(sulfooxy)undecyl)-16,18-bis(sulfooxy)-

Structural Information

Molecular Formula
C40H76O18S4
SMILES
CC(CCCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCC/C=C/C(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-25-29-37(56-60(45,46)47)33-36-28-22-16-10-7-5-8-12-18-24-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-23-17-11-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-26+
InChIKey
WHOLNYBWJNOKGN-HMZBKAONSA-N
Compound name
[(28E)-2-(2,10-disulfooxyundecyl)-30-oxo-14-sulfooxy-1-oxacyclotriacont-28-en-16-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.3915 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.398776 255.8
[M+Na]+ 995.380718 263.2
[M-H]- 971.384224 255.8
[M+NH4]+ 990.425323 257.2
[M+K]+ 1011.354658 243.5
[M+H-H2O]+ 955.388760 230.8
[M+HCOO]- 1017.389701 258.6
[M+CH3COO]- 1031.405351 278.6
[M+Na-2H]- 993.366166 272.3
[M]+ 972.39095142 269.1
[M]- 972.39204858 269.1
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.