CID 109374225

Ea1gyf2v3i

Structural Information

Molecular Formula
C31H37NO4
SMILES
C[C@@](CCC1=CC=CC=C1)([C@H]2C[C@@]34C=C[C@@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OC)O5)C)OC)O
InChI
InChI=1S/C31H37NO4/c1-28(33,13-12-20-8-6-5-7-9-20)23-19-29-14-15-31(23,35-4)27-30(29)16-17-32(2)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,14-15,23-24,27,33H,12-13,16-19H2,1-4H3/t23-,24-,27-,28-,29-,30+,31-/m1/s1
InChIKey
FAIFRACTBXWXGY-JTTXIWGLSA-N
Compound name
(2R)-2-[(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

487.27225 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.27953 217.3
[M+Na]+ 510.26147 228.6
[M+NH4]+ 505.30607 231.1
[M+K]+ 526.23541 216.2
[M-H]- 486.26497 220.2
[M+Na-2H]- 508.24692 217.3
[M]+ 487.27170 220.5
[M]- 487.27280 220.5
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

patents stripe