CID 480656

Schembl12710521

Structural Information

Molecular Formula
C34H48N4O10S
SMILES
CC(C)(CCCCNC(=O)CN)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C34H48N4O10S/c1-34(2,13-6-7-14-36-31(40)18-35)21-38(49(42,43)24-10-11-28-29(17-24)47-22-46-28)19-27(39)26(16-23-8-4-3-5-9-23)37-33(41)48-30-20-45-32-25(30)12-15-44-32/h3-5,8-11,17,25-27,30,32,39H,6-7,12-16,18-22,35H2,1-2H3,(H,36,40)(H,37,41)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
NPGHGOVKJOMQAP-LHUZQKNCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[6-[(2-aminoacetyl)amino]-2,2-dimethylhexyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

704.30914 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.31642 267.9
[M+Na]+ 727.29836 270.6
[M-H]- 703.30186 270.8
[M+NH4]+ 722.34296 271.8
[M+K]+ 743.27230 279.9
[M+H-H2O]+ 687.30640 256.4
[M+HCOO]- 749.30734 272.5
[M+CH3COO]- 763.32299 282.6
[M+Na-2H]- 725.28381 286.4
[M]+ 704.30859 294.8
[M]- 704.30969 294.8
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