CID 438850

Nsc678324

Structural Information

Molecular Formula
C52H100N8O8
SMILES
CC1(CNCC2(C(=O)NC(CNCC(C(=O)N1)(OCCCCCCCCCCOC3(CNCC(NC(=O)C(CNCC(NC3=O)(C)C)(OCCCCCCCCCCO2)C)(C)C)C)C)(C)C)C)C
InChI
InChI=1S/C52H100N8O8/c1-45(2)33-53-37-50(10)42(62)58-46(3,4)34-54-38-49(9,41(61)57-45)65-29-25-21-17-13-14-19-23-27-31-67-51(11)39-55-35-48(7,8)60-44(64)52(12,40-56-36-47(5,6)59-43(51)63)68-32-28-24-20-16-15-18-22-26-30-66-50/h53-56H,13-40H2,1-12H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKey
GDRVFDWJEHGWRM-UHFFFAOYSA-N
Compound name
1,14,17,17,21,34,37,37,43,43,49,49-dodecamethyl-2,13,22,33-tetraoxa-16,19,36,39,42,45,48,51-octazatricyclo[32.6.6.614,21]dopentacontane-15,35,41,47-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.7664 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.77368 307.2
[M+Na]+ 987.75562 315.5
[M-H]- 963.75912 303.7
[M+NH4]+ 982.80022 307.6
[M+K]+ 1003.7296 298.5
[M+H-H2O]+ 947.76366 298.5
[M+HCOO]- 1009.7646 307.9
[M+CH3COO]- 1023.7803 308.6
[M+Na-2H]- 985.74107 302.7
[M]+ 964.76585 308.8
[M]- 964.76695 308.8
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.