CID 171120463

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

Structural Information

Molecular Formula
C28H33NO3
SMILES
C[C@H]1C[C@@H]2C3[C@@H](CC(=O)[C@]45[C@@H]3[C@H](O2)C(=C)[C@H]([C@H]4[C@@H](NC5=O)CC6=CC=CC=C6)C)C(=C1)C
InChI
InChI=1S/C28H33NO3/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/h5-10,14,16,19-21,23-26H,4,11-13H2,1-3H3,(H,29,31)/t14-,16-,19+,20+,21-,23?,24+,25+,26-,28-/m1/s1
InChIKey
KQJMIGIIKJNGAI-WSLQEYCOSA-N
Compound name
(1S,3S,4R,5S,8R,11R,14S,16R,18R)-5-benzyl-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-ene-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.24603 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.25331 210.9
[M+Na]+ 454.23525 216.7
[M-H]- 430.23875 218.8
[M+NH4]+ 449.27985 226.4
[M+K]+ 470.20919 210.8
[M+H-H2O]+ 414.24329 204.7
[M+HCOO]- 476.24423 216.7
[M+CH3COO]- 490.25988 217.7
[M+Na-2H]- 452.22070 204.1
[M]+ 431.24548 205.6
[M]- 431.24658 205.6
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.