CID 138394481

Dtxsid40893115

Structural Information

Molecular Formula
C82H14O2
SMILES
COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C7=C7C%10=C%11C%12=C%13C%10=C1C1=C%10C%13=C%13C%14=C%10C%10=C%15C1=C9C1=C%15C9=C%15C%10=C%10C%14=C%14C%16=C%17C(=C%18C%11=C%11C7=C6C4=C4C%11=C%18C6=C7C4=C2C2=C4C3=C3C5=C8C1=C3C9=C4C%15=C1C%10=C%14C(=C%176)C7=C12)C%12=C%13%16)C1=CC=CC=C1
InChI
InChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-49-38-28-18-13-12-14-16-15(13)22-26-27-23(16)31-29-19(14)25-21-17(12)20-24(18)34(38)45-40-32(20)33(21)41-46-35(25)39(29)50-52-43(31)48-37(27)44-36(26)47-42(30(22)28)51(49)64-57(47)66-59(44)67-58(48)65(52)73-69-61(50)56(46)63-54(41)53(40)62(55(45)60)70(76)71(63)77(69)82(80,81)79(73)75(67)74(66)78(81)72(64)68/h2-4,6-7H,5,8-9H2,1H3
InChIKey
SQLNUUIIZBZEGS-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1030.0994 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.1067 316.3
[M+Na]+ 1053.0886 318.0
[M-H]- 1029.0921 317.3
[M+NH4]+ 1048.1332 317.1
[M+K]+ 1069.0626 317.5
[M+H-H2O]+ 1013.0967 317.1
[M+HCOO]- 1075.0976 317.0
[M+CH3COO]- 1089.1133 316.9
[M+Na-2H]- 1051.0741 316.0
[M]+ 1030.0989 317.9
[M]- 1030.0999 317.9
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.