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

literature stripe

Patent stripe

patents stripe