CID 15586930

Beta-ergocryptine

Structural Information

Molecular Formula
C32H41N5O5
SMILES
CC[C@H](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/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1
InChIKey
YYWXOXLDOMRDHW-SDMXVIBFSA-N
Compound name
(6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-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
1
Annotation Hits

0
References

348
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