CID 193378

Dihydroergostin

Structural Information

Molecular Formula
C34H39N5O5
SMILES
CC[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/C34H39N5O5/c1-3-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33/h4-7,9-12,18,22,24,26-28,35,43H,3,8,13-17,19H2,1-2H3,(H,36,40)/t22-,24-,26-,27+,28+,33-,34+/m1/s1
InChIKey
DFWHWFLWRXBPGX-UHFAATNVSA-N
Compound name
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-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
1
Annotation Hits

2
References

27
Patents

597.2951 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.30238 241.0
[M+Na]+ 620.28432 249.7
[M+NH4]+ 615.32892 248.6
[M+K]+ 636.25826 246.0
[M-H]- 596.28782 245.0
[M+Na-2H]- 618.26977 239.6
[M]+ 597.29455 243.3
[M]- 597.29565 243.3
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