CID 131863264

905843-95-0

Structural Information

Molecular Formula
C96H14O2
SMILES
COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%15C%16=C%12C%12=C%17C%16=C%16C%18=C%15C%15=C%19C%20=C%18C%18=C%21C%16=C%16C%17=C%17C%22=C%23C%24=C%25C%17=C%16C%16=C%17C%25=C%25C%24=C%24C%26=C%23C(=C1C%26=C8C5=C%24C2=C%25C1=C%17C(=C%21%16)C2=C%18C%20=C5C8=C%19C%16=C%17C%18=C(C9=C%10C%13=C%18C%14=C%15%16)C7=C%17C8=C6C4=C5C2=C31)C%11=C%12%22)C1=CC=CC=C1
InChI
InChI=1S/C96H14O2/c1-98-11(97)8-5-9-94(10-6-3-2-4-7-10)95-90-82-74-62-50-41-32-26-19-17-12-13-16-14-15(12)22-30-24(17)35-37(26)44(50)58-46(35)52-42(30)54-48-33(22)28-21(14)29-34-23(16)31-25-18(13)20(19)27(32)38-36(25)47-53-43(31)55-49(34)61-57-40(29)39(28)56-60(48)72-78-66(54)64(52)76(70(58)74)84(90)86(78)92-88-80(72)68(56)69(57)81-73(61)79-67(55)65(53)77-71-59(47)45(38)51(41)63(62)75(71)83(82)91(95)85(77)87(79)93(89(81)88)96(92,94)95/h2-4,6-7H,5,8-9H2,1H3
InChIKey
ZZHVENAQCHKYPS-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1198.0994 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.1067 325.6
[M+Na]+ 1221.0886 326.0
[M+NH4]+ 1216.1332 325.7
[M+K]+ 1237.0626 326.0
[M-H]- 1197.0921 325.8
[M+Na-2H]- 1219.0741 325.6
[M]+ 1198.0989 325.7
[M]- 1198.0999 325.7
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.