CID 107715

Dihydroergocristine

Structural Information

Molecular Formula
C35H41N5O5
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]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
InChI
InChI=1S/C35H41N5O5/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/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
InChIKey
DEQITUUQPICUMR-HJPBWRTMSA-N
Compound name
(6aR,9R,10aR)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

59
References

1801
Patents

611.3108 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.31808 236.4
[M+Na]+ 634.30002 239.1
[M-H]- 610.30352 241.9
[M+NH4]+ 629.34462 243.4
[M+K]+ 650.27396 233.5
[M+H-H2O]+ 594.30806 226.1
[M+HCOO]- 656.30900 234.8
[M+CH3COO]- 670.32465 238.7
[M+Na-2H]- 632.28547 227.9
[M]+ 611.31025 233.3
[M]- 611.31135 233.3
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