CID 24837762

103680-28-0

Structural Information

Molecular Formula
C33H43N5O3
SMILES
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4/C(=N\OCC(CN6CCN(CC6)C7=CC=CC=C7OC)O)/C2
InChI
InChI=1S/C33H43N5O3/c1-3-33-14-8-15-37-16-13-26-25-9-4-5-10-27(25)38(31(26)32(33)37)30(21-33)34-41-23-24(39)22-35-17-19-36(20-18-35)28-11-6-7-12-29(28)40-2/h4-7,9-12,24,32,39H,3,8,13-23H2,1-2H3/b34-30-/t24?,32-,33+/m1/s1
InChIKey
CJFZGWIORAZKPH-DOPBYZICSA-N
Compound name
1-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.3366 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.34388 232.6
[M+Na]+ 580.32582 232.5
[M-H]- 556.32932 235.2
[M+NH4]+ 575.37042 237.2
[M+K]+ 596.29976 225.3
[M+H-H2O]+ 540.33386 216.0
[M+HCOO]- 602.33480 234.0
[M+CH3COO]- 616.35045 234.0
[M+Na-2H]- 578.31127 230.4
[M]+ 557.33605 228.8
[M]- 557.33715 228.8
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.