CID 509745

Schembl13480155

Structural Information

Molecular Formula
C32H36N6O6S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)C(=O)C5=CC=CN5
InChI
InChI=1S/C32H36N6O6S3/c1-21(2)17-38(18-28(39)27(14-22-8-5-4-6-9-22)36-32(41)44-19-23-16-33-20-45-23)47(42,43)24-11-12-25-29(15-24)46-31(35-25)37(3)30(40)26-10-7-13-34-26/h4-13,15-16,20-21,27-28,34,39H,14,17-19H2,1-3H3,(H,36,41)/t27-,28+/m0/s1
InChIKey
DUXKMHYUIPPUKT-WUFINQPMSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[methyl(1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

696.18585 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.19313 251.0
[M+Na]+ 719.17507 251.8
[M-H]- 695.17857 261.0
[M+NH4]+ 714.21967 251.7
[M+K]+ 735.14901 250.0
[M+H-H2O]+ 679.18311 246.4
[M+HCOO]- 741.18405 255.2
[M+CH3COO]- 755.19970 269.9
[M+Na-2H]- 717.16052 252.2
[M]+ 696.18530 260.1
[M]- 696.18640 260.1
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