CID 73453

Ergocornine

Structural Information

Molecular Formula
C31H39N5O5
SMILES
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
InChIKey
UJYGDMFEEDNVBF-OGGGUQDZSA-N
Compound name
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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
3
Annotation Hits

72
References

2314
Patents

561.2951 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.30238 230.1
[M+Na]+ 584.28432 234.1
[M-H]- 560.28782 233.1
[M+NH4]+ 579.32892 239.8
[M+K]+ 600.25826 229.5
[M+H-H2O]+ 544.29236 222.5
[M+HCOO]- 606.29330 228.9
[M+CH3COO]- 620.30895 233.5
[M+Na-2H]- 582.26977 221.9
[M]+ 561.29455 229.1
[M]- 561.29565 229.1
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