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

2
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

patents stripe