CID 509677

Schembl13480013

Structural Information

Molecular Formula
C33H45N5O7S2
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=CC5=C(C=C4)N=C(S5)N6CCN(CC6)C
InChI
InChI=1S/C33H45N5O7S2/c1-22(2)19-38(47(41,42)24-9-10-26-30(18-24)46-32(34-26)37-14-12-36(3)13-15-37)20-28(39)27(17-23-7-5-4-6-8-23)35-33(40)45-29-21-44-31-25(29)11-16-43-31/h4-10,18,22,25,27-29,31,39H,11-17,19-21H2,1-3H3,(H,35,40)/t25-,27-,28+,29-,31+/m0/s1
InChIKey
UPWBUOIIOJFTAU-WCKDLAHTSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

687.27606 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.28334 245.2
[M+Na]+ 710.26528 243.3
[M-H]- 686.26878 255.6
[M+NH4]+ 705.30988 244.6
[M+K]+ 726.23922 245.5
[M+H-H2O]+ 670.27332 242.0
[M+HCOO]- 732.27426 244.5
[M+CH3COO]- 746.28991 271.9
[M+Na-2H]- 708.25073 241.1
[M]+ 687.27551 250.8
[M]- 687.27661 250.8
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