CID 129449694

[(1r,2s,3r,5s,6r,8s,10e,12r,13s,15s,16r,17s)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate

Structural Information

Molecular Formula
C30H37NO7
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H]([C@@H]4[C@H](O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)O
InChI
InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9+/t15-,16+,20-,21-,22-,23+,24-,26-,27+,29-,30-/m0/s1
InChIKey
WHJRAYUHVRYTTH-HKAXZOPWSA-N
Compound name
[(1R,2S,3R,5S,6R,8S,10E,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.257 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.26428 217.7
[M+Na]+ 546.24622 224.8
[M-H]- 522.24972 220.7
[M+NH4]+ 541.29082 220.7
[M+K]+ 562.22016 221.6
[M+H-H2O]+ 506.25426 217.2
[M+HCOO]- 568.25520 220.1
[M+CH3COO]- 582.27085 241.9
[M+Na-2H]- 544.23167 212.1
[M]+ 523.25645 218.1
[M]- 523.25755 218.1
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.