CID 168871

Dihydroergocornine

Structural Information

Molecular Formula
C31H41N5O5
SMILES
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O
InChI
InChI=1S/C31H41N5O5/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/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1
InChIKey
SEALOBQTUQIVGU-QNIJNHAOSA-N
Compound name
(6aR,9R,10aR)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

769
References

1347
Patents

563.3108 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.31808 230.8
[M+Na]+ 586.30002 233.9
[M-H]- 562.30352 233.2
[M+NH4]+ 581.34462 240.4
[M+K]+ 602.27396 229.4
[M+H-H2O]+ 546.30806 223.3
[M+HCOO]- 608.30900 228.2
[M+CH3COO]- 622.32465 233.7
[M+Na-2H]- 584.28547 221.7
[M]+ 563.31025 228.4
[M]- 563.31135 228.4
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