CID 514391

Schembl13888069

Structural Information

Molecular Formula
C28H36N4O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(O5)N
InChI
InChI=1S/C28H36N4O8S/c1-17(2)14-32(41(35,36)19-8-9-21-24(13-19)39-27(29)30-21)15-23(33)22(12-18-6-4-3-5-7-18)31-28(34)40-25-16-38-26-20(25)10-11-37-26/h3-9,13,17,20,22-23,25-26,33H,10-12,14-16H2,1-2H3,(H2,29,30)(H,31,34)/t20?,22-,23+,25?,26?/m0/s1
InChIKey
UQSCOEMTMKHABW-JNONIAHKSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

588.2254 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.23268 232.4
[M+Na]+ 611.21462 232.0
[M-H]- 587.21812 244.0
[M+NH4]+ 606.25922 235.9
[M+K]+ 627.18856 236.1
[M+H-H2O]+ 571.22266 228.6
[M+HCOO]- 633.22360 241.8
[M+CH3COO]- 647.23925 259.8
[M+Na-2H]- 609.20007 230.6
[M]+ 588.22485 240.0
[M]- 588.22595 240.0
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