CID 71777692

[6,6]-phenyl-c71-butyric acid methyl ester

Structural Information

Molecular Formula
C82H14O2
SMILES
COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C9=C9C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C%27C%28=C(C%14=C%14C%12=C%11C%11=C%14C%28=C%26C%12=C%11C%10=C%10C%12=C%25C%23=C%11C%10=C1C7=C%11C%22=C6C4=C%21C%19=C2C%17=C1C%15=C%13C2=C9C8=C5C2=C31)C%16=C%18C%27=C%24%20)C1=CC=CC=C1
InChI
InChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7H,5,8-9H2,1H3
InChIKey
AZSFNTBGCTUQFX-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4004
Patents

1030.0994 Da
Monoisotopic Mass

21.4
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

literature stripe

Patent stripe

patents stripe