CID 174916

Einecs 276-359-4

Structural Information

Molecular Formula
C42H21N3O6
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC7=C(C=C6N5)C(=O)C8=C(N7)C9=C(C=C8)C(=O)C1=CC=CC=C1C9=O
InChI
InChI=1S/C42H21N3O6/c46-37-21-9-4-5-10-22(21)39(48)33-24(37)15-16-26-36(33)44-31-17-27-20-13-14-25-34(35(20)43-30(27)18-28(31)38(26)47)41(50)23-11-6-12-29(32(23)40(25)49)45-42(51)19-7-2-1-3-8-19/h1-18,43H,(H,44,47)(H,45,51)
InChIKey
COBNLJAGLGQIIK-UHFFFAOYSA-N
Compound name
N-(8,15,22,27,34-pentaoxo-18,37-diazanonacyclo[19.16.0.03,19.04,17.07,16.09,14.023,36.026,35.028,33]heptatriaconta-1(21),2,4(17),5,7(16),9(14),10,12,19,23(36),24,26(35),28,30,32-pentadecaen-10-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.143 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.15028 243.5
[M+Na]+ 686.13222 250.4
[M-H]- 662.13572 251.5
[M+NH4]+ 681.17682 245.7
[M+K]+ 702.10616 242.9
[M+H-H2O]+ 646.14026 226.8
[M+HCOO]- 708.14120 248.1
[M+CH3COO]- 722.15685 246.1
[M+Na-2H]- 684.11767 246.0
[M]+ 663.14245 244.5
[M]- 663.14355 244.5
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.