CID 173230

73836-75-6

Structural Information

Molecular Formula
C34H32N4O6
SMILES
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)O)C
InChI
InChI=1S/C34H32N4O6/c1-6-17-14(3)21-10-22-15(4)19(8-9-27(40)41)31(37-22)29-30(34(43)44)33(42)28-16(5)23(38-32(28)29)11-25-18(7-2)20(13-39)26(36-25)12-24(17)35-21/h6,10-13,15,19,30,37,39H,1,7-9H2,2-5H3,(H,40,41)(H,43,44)
InChIKey
ZMHKHPLPCUPMJI-UHFFFAOYSA-N
Compound name
22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.23948 242.9
[M+Na]+ 615.22142 250.0
[M+NH4]+ 610.26602 244.8
[M+K]+ 631.19536 255.2
[M-H]- 591.22492 238.8
[M+Na-2H]- 613.20687 232.7
[M]+ 592.23165 242.0
[M]- 592.23275 242.0
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.