CID 3041974

Brn 4037614

Structural Information

Molecular Formula
C26H39N2O4
SMILES
CCCOCC(C[N+]12[C@H]3CC([C@@H]([C@H]1O)CC)C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)O
InChI
InChI=1S/C26H39N2O4/c1-4-10-32-14-15(29)13-28-20-11-17(16(5-2)25(28)31)22-21(28)12-26(24(22)30)18-8-6-7-9-19(18)27(3)23(20)26/h6-9,15-17,20-25,29-31H,4-5,10-14H2,1-3H3/q+1/t15?,16-,17?,20-,21-,22?,23-,24+,25+,26?,28?/m0/s1
InChIKey
NBVOTHSQFXPNLY-MGKSFGKBSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-13-ethyl-15-(2-hydroxy-3-propoxypropyl)-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.291 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.29828 202.2
[M+Na]+ 466.28022 203.4
[M-H]- 442.28372 196.0
[M+NH4]+ 461.32482 220.6
[M+K]+ 482.25416 191.5
[M+H-H2O]+ 426.28826 195.9
[M+HCOO]- 488.28920 197.6
[M+CH3COO]- 502.30485 229.8
[M+Na-2H]- 464.26567 204.1
[M]+ 443.29045 203.6
[M]- 443.29155 203.6
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.