CID 495963

Nsc674718

Structural Information

Molecular Formula
C44H35NO5
SMILES
C1COCCOCCOCCOCCOCCN1C2C3=C4C5=C6C7=C(CC8=C7C9=C1C6=C4C4=C2C=C2C4=C1C1=C9C(=C8)C=CC1=C2)C=C5C=C3
InChI
InChI=1S/C44H35NO5/c1-2-23-19-27-21-29-37-35(27)39-31(23)30-22(1)17-25-20-26-18-24-3-4-28(36-32(24)40-34(26)33(25)38(30)42(39)43(40)41(36)37)44(29)45-5-7-46-9-11-48-13-15-50-16-14-49-12-10-47-8-6-45/h1-4,17-19,21,44H,5-16,20H2
InChIKey
WUKRAMDLHBROAJ-UHFFFAOYSA-N
Compound name
16-(4-dodecacyclo[15.13.1.13,26.05,25.08,24.010,22.012,21.014,19.018,29.020,28.023,27.030,32]dotriaconta-1,3(32),5(25),6,8,10(22),12(21),13,15,17(31),18,20(28),23,26,29-pentadecaenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.2515 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.25878 160.8
[M+Na]+ 680.24072 157.4
[M-H]- 656.24422 167.8
[M+NH4]+ 675.28532 165.8
[M+K]+ 696.21466 161.0
[M+H-H2O]+ 640.24876 154.6
[M+HCOO]- 702.24970 156.6
[M+CH3COO]- 716.26535 164.3
[M+Na-2H]- 678.22617 154.7
[M]+ 657.25095 166.2
[M]- 657.25205 166.2
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.