CID 56843499

Brn 4591427

Structural Information

Molecular Formula
C28H46N2O3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)CNCCN)[C@]4(CC[C@H](C([C@@H]4CO)(C)C)O)C
InChI
InChI=1S/C28H46N2O3/c1-25(2)23(16-31)27(4,12-9-24(25)32)22-8-11-26(3)20(19-10-15-33-17-19)6-7-21(26)28(22,5)18-30-14-13-29/h7,10,15,17,20,22-24,30-32H,6,8-9,11-14,16,18,29H2,1-5H3/t20-,22?,23-,24+,26-,27+,28?/m0/s1
InChIKey
CHNQJNWCCRQNIP-TYNQSGSPSA-N
Compound name
(1R,3R,4R)-4-[(1R,7aS)-4-[(2-aminoethylamino)methyl]-1-(furan-3-yl)-4,7a-dimethyl-2,5,6,7-tetrahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.35083 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.35811 208.5
[M+Na]+ 481.34005 212.7
[M-H]- 457.34355 215.5
[M+NH4]+ 476.38465 226.5
[M+K]+ 497.31399 207.7
[M+H-H2O]+ 441.34809 203.6
[M+HCOO]- 503.34903 220.0
[M+CH3COO]- 517.36468 236.3
[M+Na-2H]- 479.32550 206.2
[M]+ 458.35028 205.4
[M]- 458.35138 205.4
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.