CID 16729814

Schembl13538191

Structural Information

Molecular Formula
C33H54N3O11PS
SMILES
CCOP(=O)(CCC1=CCN(CC1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
InChI
InChI=1S/C33H54N3O11PS/c1-6-45-48(39,46-7-2)19-15-25-12-16-35(17-13-25)21-29(34-33(38)47-31-23-44-32-28(31)14-18-43-32)30(37)22-36(20-24(3)4)49(40,41)27-10-8-26(42-5)9-11-27/h8-12,24,28-32,37H,6-7,13-23H2,1-5H3,(H,34,38)/t28-,29-,30+,31-,32+/m0/s1
InChIKey
NCQZLEQOEVAXCZ-FXSYQQGGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(2-diethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

731.32166 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.32894 259.4
[M+Na]+ 754.31088 251.0
[M-H]- 730.31438 265.2
[M+NH4]+ 749.35548 255.6
[M+K]+ 770.28482 257.4
[M+H-H2O]+ 714.31892 250.9
[M+HCOO]- 776.31986 267.1
[M+CH3COO]- 790.33551 284.0
[M+Na-2H]- 752.29633 272.1
[M]+ 731.32111 268.0
[M]- 731.32221 268.0
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

patents stripe