CID 114948

Dihydroergocryptine

Structural Information

Molecular Formula
C32H43N5O5
SMILES
CC(C)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/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1
InChIKey
PBUNVLRHZGSROC-VTIMJTGVSA-N
Compound name
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-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
7
Annotation Hits

59
References

3969
Patents

577.3264 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.33368 234.6
[M+Na]+ 600.31562 237.3
[M-H]- 576.31912 236.8
[M+NH4]+ 595.36022 243.6
[M+K]+ 616.28956 232.6
[M+H-H2O]+ 560.32366 227.0
[M+HCOO]- 622.32460 231.6
[M+CH3COO]- 636.34025 237.0
[M+Na-2H]- 598.30107 225.1
[M]+ 577.32585 232.5
[M]- 577.32695 232.5
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