CID 509670

Schembl13479992

Structural Information

Molecular Formula
C35H49N5O7S2
SMILES
CCN1CCCC1CNC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)CC(C)C
InChI
InChI=1S/C35H49N5O7S2/c1-4-39-15-8-11-25(39)19-36-34-37-28-13-12-26(18-32(28)48-34)49(43,44)40(20-23(2)3)21-30(41)29(17-24-9-6-5-7-10-24)38-35(42)47-31-22-46-33-27(31)14-16-45-33/h5-7,9-10,12-13,18,23,25,27,29-31,33,41H,4,8,11,14-17,19-22H2,1-3H3,(H,36,37)(H,38,42)/t25?,27-,29-,30+,31-,33+/m0/s1
InChIKey
CSOOJXHGLYGRJL-GGTVDRLGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-1,3-benzothiazol-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

2
Patents

715.3073 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.31458 253.3
[M+Na]+ 738.29652 250.3
[M-H]- 714.30002 265.6
[M+NH4]+ 733.34112 254.7
[M+K]+ 754.27046 253.5
[M+H-H2O]+ 698.30456 252.2
[M+HCOO]- 760.30550 256.5
[M+CH3COO]- 774.32115 278.5
[M+Na-2H]- 736.28197 248.9
[M]+ 715.30675 261.1
[M]- 715.30785 261.1
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