CID 38348556

Pc-m5'

Structural Information

Molecular Formula
C29H37NO5
SMILES
CC(=O)O[C@@H]1C=C2[C@H](CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)O)C)O[C@@H]1C(C)(C)O
InChI
InChI=1S/C29H37NO5/c1-16(31)34-23-15-20-22(35-25(23)26(2,3)32)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,22-23,25,30,32-33H,10-14H2,1-5H3/t17-,22-,23+,25-,27+,28+,29+/m0/s1
InChIKey
IMABPJDBODVJSN-HKZMUHMQSA-N
Compound name
[(1S,2R,5S,7S,8R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

479.26718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.27446 218.5
[M+Na]+ 502.25640 225.2
[M-H]- 478.25990 221.0
[M+NH4]+ 497.30100 235.8
[M+K]+ 518.23034 219.6
[M+H-H2O]+ 462.26444 211.8
[M+HCOO]- 524.26538 219.8
[M+CH3COO]- 538.28103 224.4
[M+Na-2H]- 500.24185 219.2
[M]+ 479.26663 218.0
[M]- 479.26773 218.0
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.