CID 5218996

155679-97-3

Structural Information

Molecular Formula
C63H6O2
SMILES
COC1(C23C14C5=C6C7=C8C5=C9C1=C5C%10=C%11C%12=C%13C%10=C%10C1=C8C1=C%10C8=C%10C%14=C%15C%16=C%17C(=C%12C%12=C%17C%17=C%18C%16=C%16C%15=C%15C%10=C1C7=C%15C1=C%16C(=C%18C7=C2C2=C%10C(=C5C9=C42)C%11=C%12C%10=C%177)C3=C16)C%14=C%138)OC
InChI
InChI=1S/C63H6O2/c1-64-63(65-2)61-57-50-43-31-23-14-5-3-4-6-9(5)18-25(23)33-34-26(18)24-15(6)17-13-8(4)11-10-7(3)12-16(14)29(31)37-35-21(12)19(10)27-28-20(11)22(13)36-38-30(17)32(24)44-46(34)55(54(57)45(33)43)58-51(44)49(38)53-42(36)40(28)47-39(27)41(35)52(48(37)50)59(61)56(47)60(53)62(58,61)63/h1-2H3
InChIKey
GIRMMHBSMRUEQM-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.0368 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.04408 323.7
[M+Na]+ 817.02602 326.9
[M-H]- 793.02952 325.7
[M+NH4]+ 812.07062 325.3
[M+K]+ 832.99996 326.7
[M+H-H2O]+ 777.03406 325.1
[M+HCOO]- 839.03500 325.0
[M+CH3COO]- 853.05065 324.8
[M+Na-2H]- 815.01147 322.0
[M]+ 794.03625 326.9
[M]- 794.03735 326.9
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.