CID 15942835

Alletorphinum

Structural Information

Molecular Formula
C27H35NO4
SMILES
CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC=C)OC)O
InChI
InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1
InChIKey
OSQIRUUENNTOQL-PMEKXCSPSA-N
Compound name
(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-prop-2-enyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

437.25662 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.263896 204.5
[M+Na]+ 460.245838 207.0
[M-H]- 436.249344 201.2
[M+NH4]+ 455.290443 223.3
[M+K]+ 476.219778 201.6
[M+H-H2O]+ 420.253880 192.9
[M+HCOO]- 482.254821 200.7
[M+CH3COO]- 496.270471 208.6
[M+Na-2H]- 458.231286 210.4
[M]+ 437.25607142 207.8
[M]- 437.25716858 207.8
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.