CID 65703

Metergotamine

Structural Information

Molecular Formula
C34H37N5O5
SMILES
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=CN(C8=CC=CC(=C78)C6=C5)C)C
InChI
InChI=1S/C34H37N5O5/c1-33(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)35-30(40)22-16-24-23-11-7-12-25-29(23)21(18-36(25)2)17-26(24)37(3)19-22/h4-7,9-12,16,18,22,26-28,43H,8,13-15,17,19H2,1-3H3,(H,35,40)/t22-,26-,27+,28+,33-,34+/m1/s1
InChIKey
SZUQJDJBJHBVBO-CTTKVJGISA-N
Compound name
(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1154
Patents

595.2795 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.28678 234.7
[M+Na]+ 618.26872 240.4
[M-H]- 594.27222 242.3
[M+NH4]+ 613.31332 243.3
[M+K]+ 634.24266 234.5
[M+H-H2O]+ 578.27676 223.7
[M+HCOO]- 640.27770 237.1
[M+CH3COO]- 654.29335 238.8
[M+Na-2H]- 616.25417 227.6
[M]+ 595.27895 235.0
[M]- 595.28005 235.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.