CID 71595839

[(2s,3e)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1h-indolo[2,3-a]quinolizin-2-yl][?]

Structural Information

Molecular Formula
C38H40N4O
SMILES
C/C=C\1/CN2CCC3=C(C2C[C@@H]1C4=CN5[C@H]6[C@@H]7[C@H]4OCC=C8[C@@H]7C[C@H]9C6(CCN9C8)C1=CC=CC=C15)NC1=CC=CC=C31
InChI
InChI=1S/C38H40N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h2-10,12,21,26-27,32-34,36-37,39H,11,13-20H2,1H3/b22-2-/t26-,27-,32?,33-,34-,36-,37-,38?/m0/s1
InChIKey
PTRWWFKHWVYDOM-VRBHLDIHSA-N
Compound name
(4aR,5aS,13aS,15aR,15bR)-15-[(2S,3E)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.3202 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.32748 210.7
[M+Na]+ 591.30942 214.7
[M-H]- 567.31292 215.8
[M+NH4]+ 586.35402 221.8
[M+K]+ 607.28336 202.8
[M+H-H2O]+ 551.31746 196.8
[M+HCOO]- 613.31840 205.2
[M+CH3COO]- 627.33405 213.0
[M+Na-2H]- 589.29487 202.4
[M]+ 568.31965 203.6
[M]- 568.32075 203.6
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.