CID 161336

Strictosidine

Structural Information

Molecular Formula
C27H34N2O9
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
InChIKey
XBAMJZTXGWPTRM-NTXHKPOFSA-N
Compound name
methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

54
References

400
Patents

530.22644 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.23372 225.8
[M+Na]+ 553.21566 227.8
[M-H]- 529.21916 227.5
[M+NH4]+ 548.26026 225.1
[M+K]+ 569.18960 224.9
[M+H-H2O]+ 513.22370 216.8
[M+HCOO]- 575.22464 225.2
[M+CH3COO]- 589.24029 240.2
[M+Na-2H]- 551.20111 219.5
[M]+ 530.22589 222.9
[M]- 530.22699 222.9
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