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 238.3
[M+Na]+ 601.24212 245.2
[M-H]- 577.24562 237.0
[M+NH4]+ 596.28672 248.5
[M+K]+ 617.21606 242.0
[M+H-H2O]+ 561.25016 241.6
[M+HCOO]- 623.25110 243.5
[M+CH3COO]- 637.26675 242.5
[M+Na-2H]- 599.22757 226.2
[M]+ 578.25235 248.1
[M]- 578.25345 248.1
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.