CID 92043471

571177-66-7

Structural Information

Molecular Formula
C75H20O2
SMILES
CCCCOC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C%10=C1C1=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C(C7=C9C%11=C%26C%12=C%24C%22=C%13C%20=C%14C%18=C%10%16)C7=C%25C9=C(C4=C76)C4=C2C(=C%17C3=C%15C5=C81)C%19=C%21C4=C%239)C1=CC=CC=C1
InChI
InChI=1S/C75H20O2/c1-2-3-12-77-14(76)10-7-11-73(13-8-5-4-6-9-13)74-69-61-53-43-33-25-17-15-16-19-23-21(17)29-37-31(23)41-35-27(19)28-20(16)24-22-18(15)26(25)34-40-30(22)38-32(24)42-36(28)46-45(35)55-49(41)59-51(37)57(47(53)39(29)33)65(69)67(59)71-63(55)64-56(46)50(42)60-52(38)58-48(40)54(44(34)43)62(61)70(74)66(58)68(60)72(64)75(71,73)74/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKey
HNCPPCRVHRTKBD-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.1463 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.15358 322.8
[M+Na]+ 975.13552 326.0
[M-H]- 951.13902 324.8
[M+NH4]+ 970.18012 324.4
[M+K]+ 991.10946 325.7
[M+H-H2O]+ 935.14356 324.2
[M+HCOO]- 997.14450 324.1
[M+CH3COO]- 1011.1602 323.9
[M+Na-2H]- 973.12097 321.4
[M]+ 952.14575 326.2
[M]- 952.14685 326.2
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.