CID 16077069

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H39N7O7S
SMILES
CC(C)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=CC=C(C=C4)C5=NC(=NC(=N5)N)N
InChI
InChI=1S/C30H39N7O7S/c1-18(2)15-37(45(40,41)21-10-8-20(9-11-21)26-34-28(31)36-29(32)35-26)16-24(38)23(14-19-6-4-3-5-7-19)33-30(39)44-25-17-43-27-22(25)12-13-42-27/h3-11,18,22-25,27,38H,12-17H2,1-2H3,(H,33,39)(H4,31,32,34,35,36)/t22-,23-,24+,25-,27+/m0/s1
InChIKey
JZUOPGNPXXPICY-GAYSTUHSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2632 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.27048 238.6
[M+Na]+ 664.25242 236.2
[M-H]- 640.25592 248.4
[M+NH4]+ 659.29702 234.9
[M+K]+ 680.22636 238.0
[M+H-H2O]+ 624.26046 230.1
[M+HCOO]- 686.26140 245.3
[M+CH3COO]- 700.27705 273.3
[M+Na-2H]- 662.23787 262.0
[M]+ 641.26265 279.3
[M]- 641.26375 279.3
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.