CID 175336

72939-69-6

Structural Information

Molecular Formula
C34H34N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)O)O)C)C
InChI
InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,37,41H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/t16-,20-,30+/m0/s1
InChIKey
GQVAZHASYFESNP-KGFWSFAHSA-N
Compound name
(3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

578.2529 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.26018 241.4
[M+Na]+ 601.24212 249.9
[M+NH4]+ 596.28672 244.5
[M+K]+ 617.21606 254.4
[M-H]- 577.24562 238.4
[M+Na-2H]- 599.22757 232.4
[M]+ 578.25235 241.3
[M]- 578.25345 241.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.