CID 90478935

Geissospermine

Structural Information

Molecular Formula
C40H48N4O3
SMILES
CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@@H]\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41
InChI
InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28-,29+,33+,34+,35-,37+,38+,40-/m1/s1
InChIKey
ISDWYSGTYITCHG-FDOUXRQQSA-N
Compound name
methyl (2R)-2-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

632.3726 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.37988 233.2
[M+Na]+ 655.36182 231.4
[M-H]- 631.36532 234.9
[M+NH4]+ 650.40642 239.9
[M+K]+ 671.33576 223.3
[M+H-H2O]+ 615.36986 218.9
[M+HCOO]- 677.37080 223.0
[M+CH3COO]- 691.38645 232.4
[M+Na-2H]- 653.34727 220.1
[M]+ 632.37205 226.8
[M]- 632.37315 226.8
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

No patent data available for this compound.