CID 154725074

1373934-14-5

Structural Information

Molecular Formula
C74H13N
SMILES
C1C23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C8=C8C%10=C%15C%16=C%17C(=C%14%10)C%13=C%10C%13=C%12C%12=C%11C%11=C9C6=C6C%11=C9C%12=C%11C%13=C%12C%10=C%17C%10=C%16C%13=C(C2(C(N1C1=CC=CC=C1)C1=CC=CC=C1)C1=C%13C%15=C8C7=C51)C1=C%10C%12=C2C%11=C9C(=C64)C3=C21
InChI
InChI=1S/C74H13N/c1-3-7-12(8-4-1)72-74-70-64-58-48-36-28-20-16-14-15-18-22(20)30(36)40-34-26(18)27-19(15)23-21-17(14)25-24(16)32-38(28)46-52-42(32)43-33(25)39-29(21)37-31(23)41-35(27)45-44(34)56(50(40)58)66(70)67-57(45)51(41)59-49(37)55-47(39)53(43)61-60(52)68(62(64)54(46)48)73(74,69(61)63(55)65(59)71(67)74)11-75(72)13-9-5-2-6-10-13/h1-10,72H,11H2
InChIKey
NBOZJSRJOSFVAF-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.1048 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.11208 320.4
[M+Na]+ 938.09402 323.3
[M-H]- 914.09752 322.3
[M+NH4]+ 933.13862 321.9
[M+K]+ 954.06796 323.3
[M+H-H2O]+ 898.10206 321.9
[M+HCOO]- 960.10300 321.7
[M+CH3COO]- 974.11865 321.5
[M+Na-2H]- 936.07947 319.1
[M]+ 915.10425 323.7
[M]- 915.10535 323.7
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.