CID 6479706

C60-4-aminooleic acid

Structural Information

Molecular Formula
C50H45NO2
SMILES
CCCCCCCC/C=C\CCCCC(CCC(=O)O)NC1C2=C3C4=C5C6=C(CC7=C6C8=C9C5=C3C3=C1C=C1C3=C9C3=C8C(=C7)C=CC3=C1)C=C4C=C2
InChI
InChI=1S/C50H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-32(18-20-35(52)53)51-50-33-19-17-28-22-30-24-29-21-26-15-16-27-23-31-25-34(50)43-41(31)45-37(27)36(26)44-39(29)40(30)46-38(28)42(33)47(43)49(46)48(44)45/h9-10,15-17,19,21-23,25,32,50-51H,2-8,11-14,18,20,24H2,1H3,(H,52,53)/b10-9-
InChIKey
SDLIHSYWCMYGQD-KTKRTIGZSA-N
Compound name
(Z)-4-(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-pentadecaenylamino)octadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.34503 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.35231 236.7
[M+Na]+ 714.33425 231.5
[M-H]- 690.33775 237.8
[M+NH4]+ 709.37885 248.5
[M+K]+ 730.30819 224.7
[M+H-H2O]+ 674.34229 224.8
[M+HCOO]- 736.34323 237.4
[M+CH3COO]- 750.35888 236.2
[M+Na-2H]- 712.31970 230.2
[M]+ 691.34448 250.9
[M]- 691.34558 250.9
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.