CID 134551

Alpha-ergocryptine

Structural Information

Molecular Formula
C32H41N5O5
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]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C32H41N5O5/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/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
InChIKey
YDOTUXAWKBPQJW-NSLWYYNWSA-N
Compound name
(6aR,9R)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

103
References

2043
Patents

575.3108 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.31808 233.9
[M+Na]+ 598.30002 237.5
[M-H]- 574.30352 236.7
[M+NH4]+ 593.34462 243.1
[M+K]+ 614.27396 232.7
[M+H-H2O]+ 558.30806 226.2
[M+HCOO]- 620.30900 232.4
[M+CH3COO]- 634.32465 236.9
[M+Na-2H]- 596.28547 225.3
[M]+ 575.31025 233.2
[M]- 575.31135 233.2
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