CID 101365577

155116-19-1

Structural Information

Molecular Formula
C62H2O2
SMILES
C1(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)C(=O)O
InChI
InChI=1S/C62H2O2/c63-60(64)59-61-55-47-39-29-19-11-3-1-2-5-9-7(3)15-23-17(9)27-21-13(5)14-6(2)10-8-4(1)12(11)20-26-16(8)24-18(10)28-22(14)32-31(21)41-35(27)45-37(23)43(33(39)25(15)19)51(55)53(45)57-49(41)50-42(32)36(28)46-38(24)44-34(26)40(30(20)29)48(47)56(61)52(44)54(46)58(50)62(57,59)61/h59H,(H,63,64)
InChIKey
MBKSWMAEFHNSMF-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.0055 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.01278 322.2
[M+Na]+ 800.99472 325.4
[M-H]- 776.99822 324.2
[M+NH4]+ 796.03932 323.8
[M+K]+ 816.96866 325.3
[M+H-H2O]+ 761.00276 323.7
[M+HCOO]- 823.00370 323.6
[M+CH3COO]- 837.01935 323.4
[M+Na-2H]- 798.98017 320.6
[M]+ 778.00495 325.6
[M]- 778.00605 325.6
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.