CID 56842227

Dtxsid60884782

Structural Information

Molecular Formula
C70H28N4O10
SMILES
C1C2=C3C4=C5C(=O)CC6=C(C5=NC4=C7C=C8C(=C9C(=C4C(=O)CC5=C(C4=N9)C(=O)C4=CC=CC=C4C5=O)C4=C5CC(=O)C9=CC%10=CC=CC(=O)C%10=CC9=C5N=C84)C=C7C3=NC2=C2C=C3C(=O)C=CC=C3C=C2C1=O)C(=O)C1=CC=CC=C1C6=O
InChI
InChI=1S/C70H28N4O10/c75-45-13-5-7-25-15-33-35(17-31(25)45)59-41(21-47(33)77)51-57-55-49(79)23-43-53(69(83)29-11-3-1-9-27(29)67(43)81)65(55)73-63(57)39-19-38-40(20-37(39)61(51)71-59)64-58(56-50(80)24-44-54(66(56)74-64)70(84)30-12-4-2-10-28(30)68(44)82)52-42-22-48(78)34-16-26-8-6-14-46(76)32(26)18-36(34)60(42)72-62(38)52/h1-20H,21-24H2
InChIKey
PDBRTZGDLFWTSP-UHFFFAOYSA-N
Compound name
5,36,42,73-tetrazanonadecacyclo[38.34.0.03,38.04,20.06,19.07,16.09,14.021,37.022,35.025,34.027,32.041,57.043,56.044,53.046,51.058,74.059,72.062,71.064,69]tetraheptaconta-1,3,5,7(16),9,11,13,19,21,25,27,29,32,34,36,38,40,42,44(53),46,48,50,56,58,62,64,66,69,71,73-triacontaene-8,15,18,24,31,45,52,55,61,68-decone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

1084.1805 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.1878 305.1
[M+Na]+ 1107.1697 317.9
[M-H]- 1083.1732 308.8
[M+NH4]+ 1102.2143 311.4
[M+K]+ 1123.1437 312.8
[M+H-H2O]+ 1067.1778 300.0
[M+HCOO]- 1129.1787 311.5
[M+CH3COO]- 1143.1944 312.6
[M+Na-2H]- 1105.1552 302.7
[M]+ 1084.1800 336.9
[M]- 1084.1810 336.9
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

patents stripe