CID 101690444

Beta-ergosine

Structural Information

Molecular Formula
C30H37N5O5
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C30H37N5O5/c1-5-16(2)25-27(37)34-11-7-10-23(34)30(39)35(25)28(38)29(3,40-30)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t16-,18+,22+,23-,25-,29+,30-/m0/s1
InChIKey
KJILSMAJKRVRFV-RBBOJWASSA-N
Compound name
(6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

0
Patents

547.2795 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.28678 226.5
[M+Na]+ 570.26872 231.4
[M-H]- 546.27222 229.6
[M+NH4]+ 565.31332 236.9
[M+K]+ 586.24266 226.2
[M+H-H2O]+ 530.27676 218.4
[M+HCOO]- 592.27770 226.7
[M+CH3COO]- 606.29335 230.4
[M+Na-2H]- 568.25417 219.5
[M]+ 547.27895 225.8
[M]- 547.28005 225.8
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

No patent data available for this compound.