CID 171120005

(1s,3s,4r,5s,8r,9s,11r,14s,16r,18r)-5-benzyl-9-hydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one

Structural Information

Molecular Formula
C28H35NO3
SMILES
C[C@H]1C[C@@H]2C3[C@@H](C[C@@H]([C@]45[C@@H]3[C@H](O2)C(=C)[C@H]([C@H]4[C@@H](NC5=O)CC6=CC=CC=C6)C)O)C(=C1)C
InChI
InChI=1S/C28H35NO3/c1-14-10-15(2)19-13-22(30)28-24(20(29-27(28)31)12-18-8-6-5-7-9-18)16(3)17(4)26-25(28)23(19)21(11-14)32-26/h5-10,14,16,19-26,30H,4,11-13H2,1-3H3,(H,29,31)/t14-,16-,19+,20+,21-,22+,23?,24+,25+,26-,28-/m1/s1
InChIKey
WSPVFJOMQYINNH-ZTKWOVAKSA-N
Compound name
(1S,3S,4R,5S,8R,9S,11R,14S,16R,18R)-5-benzyl-9-hydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2617 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.26898 212.3
[M+Na]+ 456.25092 217.4
[M-H]- 432.25442 219.0
[M+NH4]+ 451.29552 227.2
[M+K]+ 472.22486 211.5
[M+H-H2O]+ 416.25896 206.3
[M+HCOO]- 478.25990 216.5
[M+CH3COO]- 492.27555 218.5
[M+Na-2H]- 454.23637 205.2
[M]+ 433.26115 206.1
[M]- 433.26225 206.1
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.