CID 276389

Harringtonine

Structural Information

Molecular Formula
C28H37NO9
SMILES
CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
InChI
InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1
InChIKey
HAVJATCHLFRDHY-KSZYUSJVSA-N
Compound name
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

54
References

1354
Patents

531.2468 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.25408 224.1
[M+Na]+ 554.23602 225.3
[M-H]- 530.23952 229.9
[M+NH4]+ 549.28062 234.1
[M+K]+ 570.20996 228.2
[M+H-H2O]+ 514.24406 222.3
[M+HCOO]- 576.24500 228.5
[M+CH3COO]- 590.26065 240.1
[M+Na-2H]- 552.22147 223.8
[M]+ 531.24625 227.9
[M]- 531.24735 227.9
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.