CID 54691162

Chembl138637

Structural Information

Molecular Formula
C29H38N2O6
SMILES
C[C@@H](C(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H38N2O6/c1-17(30-28(35)37-29(2,3)4)26(33)31-20-11-9-10-19(16-20)23(18-14-15-18)24-25(32)21-12-7-5-6-8-13-22(21)36-27(24)34/h9-11,16-18,23,32H,5-8,12-15H2,1-4H3,(H,30,35)(H,31,33)/t17-,23?/m0/s1
InChIKey
MSYTWGRTZFXVLE-NVHKAFQKSA-N
Compound name
tert-butyl N-[(2S)-1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.27298 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.28026 178.4
[M+Na]+ 533.26220 181.0
[M-H]- 509.26570 182.5
[M+NH4]+ 528.30680 178.9
[M+K]+ 549.23614 181.1
[M+H-H2O]+ 493.27024 174.2
[M+HCOO]- 555.27118 184.0
[M+CH3COO]- 569.28683 250.5
[M+Na-2H]- 531.24765 176.2
[M]+ 510.27243 179.6
[M]- 510.27353 179.6
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.