CID 57353983

83721-62-4

Structural Information

Molecular Formula
C56H23N3O8
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C(N4)C6=C(C=C5)C(=O)C7=C8C(=C9C1=C(C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O)NC9=C7C6=O)C1=C(N8)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O
InChI
InChI=1S/C56H23N3O8/c60-49-23-7-1-4-10-26(23)52(63)37-31(49)17-13-21-22-14-18-34-40(44(22)57-43(21)37)56(67)42-41(55(34)66)47-35(29-15-19-32-38(45(29)58-47)53(64)27-11-5-2-8-24(27)50(32)61)36-30-16-20-33-39(46(30)59-48(36)42)54(65)28-12-6-3-9-25(28)51(33)62/h1-20,57-59H
InChIKey
ZSTWGCIXDDCHFM-UHFFFAOYSA-N
Compound name
3,34,40-triazapentadecacyclo[34.23.0.02,18.04,17.05,14.07,12.019,35.020,33.023,32.025,30.038,58.039,55.041,54.042,51.044,49]nonapentaconta-1,4(17),5(14),7,9,11,15,18,20(33),21,23(32),25,27,29,35,38(58),39(55),41(54),42(51),44,46,48,52,56-tetracosaene-6,13,24,31,37,43,50,59-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

865.1485 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.15578 271.1
[M+Na]+ 888.13772 286.5
[M-H]- 864.14122 276.0
[M+NH4]+ 883.18232 278.8
[M+K]+ 904.11166 279.3
[M+H-H2O]+ 848.14576 263.6
[M+HCOO]- 910.14670 279.7
[M+CH3COO]- 924.16235 281.8
[M+Na-2H]- 886.12317 271.3
[M]+ 865.14795 309.5
[M]- 865.14905 309.5
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.