CID 6434214

36667-30-8

Structural Information

Molecular Formula
C29H37NO6
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2(C(=O)CC([C@@](C1=O)(C)O)OC)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C29H37NO6/c1-16-10-9-13-20-25(32)18(3)17(2)24-21(14-19-11-7-6-8-12-19)30-27(34)29(20,24)22(31)15-23(36-5)28(4,35)26(16)33/h6-9,11-13,16-17,20-21,23-25,32,35H,3,10,14-15H2,1-2,4-5H3,(H,30,34)/b13-9+/t16-,17+,20-,21-,23?,24-,25+,28+,29?/m0/s1
InChIKey
BQRGFJPRYPQCAR-RZFMVGOISA-N
Compound name
(5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-4-methoxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadec-9-ene-2,6,18-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.2621 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.26938 217.8
[M+Na]+ 518.25132 223.8
[M-H]- 494.25482 219.0
[M+NH4]+ 513.29592 226.7
[M+K]+ 534.22526 218.3
[M+H-H2O]+ 478.25936 214.6
[M+HCOO]- 540.26030 223.4
[M+CH3COO]- 554.27595 235.1
[M+Na-2H]- 516.23677 210.6
[M]+ 495.26155 211.8
[M]- 495.26265 211.8
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.