CID 494802

Ussurienine

Structural Information

Molecular Formula
C28H39NO3
SMILES
CC1C2CCC3CC(N2C3)(C4=C1C=CC5=C4CC6C5CC(C7C6(CCC(C7)O)C)O)OC
InChI
InChI=1S/C28H39NO3/c1-15-18-5-6-19-20-12-25(31)23-10-17(30)8-9-27(23,2)22(20)11-21(19)26(18)28(32-3)13-16-4-7-24(15)29(28)14-16/h5-6,15-17,20,22-25,30-31H,4,7-14H2,1-3H3
InChIKey
ZEUFKDSYSDCELW-UHFFFAOYSA-N
Compound name
1-methoxy-6,19-dimethyl-25-azaheptacyclo[21.2.1.02,18.03,15.05,14.06,11.020,25]hexacosa-2(18),3(15),16-triene-9,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.293 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.30028 207.2
[M+Na]+ 460.28222 211.1
[M-H]- 436.28572 207.2
[M+NH4]+ 455.32682 227.3
[M+K]+ 476.25616 202.2
[M+H-H2O]+ 420.29026 197.8
[M+HCOO]- 482.29120 205.1
[M+CH3COO]- 496.30685 211.7
[M+Na-2H]- 458.26767 202.6
[M]+ 437.29245 200.8
[M]- 437.29355 200.8
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.