CID 25078000

Cycloposine

Structural Information

Molecular Formula
C33H51NO7
SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
InChI
InChI=1S/C33H51NO7/c1-16-11-25-27(34-14-16)18(3)33(41-25)10-8-21-22-6-5-19-12-20(7-9-32(19,4)24(22)13-23(21)17(33)2)39-31-30(38)29(37)28(36)26(15-35)40-31/h5,16,18,20-22,24-31,34-38H,6-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1
InChIKey
OSOOWXRUSUHLOX-PBFVMIKGSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

125
Patents

573.3666 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.37388 240.1
[M+Na]+ 596.35582 240.8
[M-H]- 572.35932 242.6
[M+NH4]+ 591.40042 248.1
[M+K]+ 612.32976 236.2
[M+H-H2O]+ 556.36386 233.5
[M+HCOO]- 618.36480 229.9
[M+CH3COO]- 632.38045 241.1
[M+Na-2H]- 594.34127 229.5
[M]+ 573.36605 230.6
[M]- 573.36715 230.6
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