CID 452971

Ormosinine

Structural Information

Molecular Formula
C40H66N6
SMILES
C1CCN2C[C@]3(C[C@H]([C@H]2C1)C[C@H]4[C@H]3NCCC4)[C@H]5CCC[C@@H](N5)C6CC[C@H]7[C@]89C[C@@H](C[C@H]1[C@H]8N([C@@H]6N7)CCC1)[C@H]1CCCCN1C9
InChI
InChI=1S/C40H66N6/c1-3-17-44-24-39(22-28(32(44)11-1)20-26-8-6-16-41-36(26)39)34-13-5-10-31(42-34)30-14-15-35-40-23-29(33-12-2-4-18-45(33)25-40)21-27-9-7-19-46(37(27)40)38(30)43-35/h26-38,41-43H,1-25H2/t26-,27-,28+,29+,30?,31+,32+,33+,34+,35-,36+,37+,38-,39+,40+/m0/s1
InChIKey
AALLVKSRUNOPFP-RFWJHHGTSA-N
Compound name
(1R,2S,6S,11S,13R,14R,21R)-5-[(2R,6R)-6-[(1R,2R,7S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-1-yl]piperidin-2-yl]-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

630.5349 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.54218 224.2
[M+Na]+ 653.52412 211.9
[M-H]- 629.52762 212.6
[M+NH4]+ 648.56872 222.8
[M+K]+ 669.49806 200.0
[M+H-H2O]+ 613.53216 195.5
[M+HCOO]- 675.53310 191.9
[M+CH3COO]- 689.54875 213.8
[M+Na-2H]- 651.50957 212.5
[M]+ 630.53435 192.4
[M]- 630.53545 192.4
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