CID 10531

Dihydroergotamine

Structural Information

Molecular Formula
C33H37N5O5
SMILES
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
InChI
InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
InChIKey
LUZRJRNZXALNLM-JGRZULCMSA-N
Compound name
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3114
References

15733
Patents

583.2795 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.28678 229.2
[M+Na]+ 606.26872 233.4
[M-H]- 582.27222 235.1
[M+NH4]+ 601.31332 237.5
[M+K]+ 622.24266 227.2
[M+H-H2O]+ 566.27676 218.6
[M+HCOO]- 628.27770 229.3
[M+CH3COO]- 642.29335 232.5
[M+Na-2H]- 604.25417 222.3
[M]+ 583.27895 226.2
[M]- 583.28005 226.2
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