CID 76313902

Chembl3105823

Structural Information

Molecular Formula
C27H29NO9
SMILES
CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@@H]4CC[C@@H]([C@]3(O4)C5=CC=CC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C27H29NO9/c1-12-25(36-26-24(34)23(33)21(31)17(11-29)35-26)22(32)20-15(28-12)8-7-14-19(20)16-9-10-18(30)27(14,37-16)13-5-3-2-4-6-13/h2-8,16-18,21,23-24,26,29-31,33-34H,9-11H2,1H3,(H,28,32)/t16-,17+,18-,21+,23-,24+,26-,27-/m0/s1
InChIKey
LMLBAUDGRMENHH-JSZOGWNRSA-N
Compound name
(1S,12S,13S)-13-hydroxy-6-methyl-12-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-oxa-7-azatetracyclo[10.3.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

511.18423 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.19151 217.8
[M+Na]+ 534.17345 223.4
[M-H]- 510.17695 221.3
[M+NH4]+ 529.21805 223.2
[M+K]+ 550.14739 221.0
[M+H-H2O]+ 494.18149 209.4
[M+HCOO]- 556.18243 218.4
[M+CH3COO]- 570.19808 222.6
[M+Na-2H]- 532.15890 217.1
[M]+ 511.18368 217.7
[M]- 511.18478 217.7
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