CID 385839

Kb7esm2hfs

Structural Information

Molecular Formula
C32H33N3
SMILES
C1C2C3C4C1C5C2[C@@]6(C3C4[C@]5(N6CC7=CC=CC=C7)NCC8=CC=CC=C8)NCC9=CC=CC=C9
InChI
InChI=1S/C32H33N3/c1-4-10-20(11-5-1)17-33-31-27-23-16-24-26-25(23)29(31)30(26)32(28(24)27,34-18-21-12-6-2-7-13-21)35(31)19-22-14-8-3-9-15-22/h1-15,23-30,33-34H,16-19H2/t23?,24?,25?,26?,27?,28?,29?,30?,31-,32+
InChIKey
XJBLVGYTMDTSJO-KDXRBOGYSA-N
Compound name
(4R,6S)-4-N,6-N,5-tribenzyl-5-azahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.26746 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.27474 182.0
[M+Na]+ 482.25668 182.7
[M-H]- 458.26018 193.2
[M+NH4]+ 477.30128 202.1
[M+K]+ 498.23062 179.0
[M+H-H2O]+ 442.26472 173.3
[M+HCOO]- 504.26566 195.2
[M+CH3COO]- 518.28131 189.9
[M+Na-2H]- 480.24213 177.9
[M]+ 459.26691 197.5
[M]- 459.26801 197.5
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.