CID 31116

Ergocristine

Structural Information

Molecular Formula
C35H39N5O5
SMILES
CC(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]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
InChIKey
HEFIYUQVAZFDEE-MKTPKCENSA-N
Compound name
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-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
6
Annotation Hits

56
References

984
Patents

609.2951 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.30238 235.9
[M+Na]+ 632.28432 239.4
[M-H]- 608.28782 241.9
[M+NH4]+ 627.32892 243.0
[M+K]+ 648.25826 233.8
[M+H-H2O]+ 592.29236 225.5
[M+HCOO]- 654.29330 235.6
[M+CH3COO]- 668.30895 238.7
[M+Na-2H]- 630.26977 228.2
[M]+ 609.29455 234.1
[M]- 609.29565 234.1
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