CID 6479878

Mls005941349

Structural Information

Molecular Formula
C30H37NO7
SMILES
C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@H]([C@H]5[C@H](O5)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]4CC6=CC=CC=C6)C)C
InChI
InChI=1S/C30H37NO7/c1-15-10-9-13-19-24-29(5,38-24)16(2)21-20(14-18-11-7-6-8-12-18)31-27(34)30(19,21)26(36-17(3)32)22-25(37-22)28(4,35)23(15)33/h6-9,11-13,15-16,19-22,24-26,35H,10,14H2,1-5H3,(H,31,34)/b13-9+/t15-,16-,19-,20-,21-,22+,24-,25-,26+,28-,29+,30-/m0/s1
InChIKey
GSPOYKSHFNFUKI-QAWWVLLQSA-N
Compound name
[(1R,2S,3S,5S,6R,8S,10E,12R,13S,15R,16S,17R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

523.257 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.26428 213.2
[M+Na]+ 546.24622 219.4
[M-H]- 522.24972 217.7
[M+NH4]+ 541.29082 212.9
[M+K]+ 562.22016 221.5
[M+H-H2O]+ 506.25426 214.3
[M+HCOO]- 568.25520 212.4
[M+CH3COO]- 582.27085 217.1
[M+Na-2H]- 544.23167 210.0
[M]+ 523.25645 219.3
[M]- 523.25755 219.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe