CID 482935

165315-04-8

Structural Information

Molecular Formula
C37H46N6O6S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CSC(=N4)N5CCCC5
InChI
InChI=1S/C37H46N6O6S2/c1-25(2)33(42-37(47)48-21-29-23-50-35(39-29)43-15-9-10-16-43)34(45)41-31(18-27-13-7-4-8-14-27)32(44)19-28(17-26-11-5-3-6-12-26)40-36(46)49-22-30-20-38-24-51-30/h3-8,11-14,20,23-25,28,31-33,44H,9-10,15-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28-,31-,32-,33-/m0/s1
InChIKey
QACOFOKKLHXNBW-XGKFQTDJSA-N
Compound name
(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

734.29205 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.29933 254.4
[M+Na]+ 757.28127 248.2
[M-H]- 733.28477 264.4
[M+NH4]+ 752.32587 250.9
[M+K]+ 773.25521 247.6
[M+H-H2O]+ 717.28931 246.8
[M+HCOO]- 779.29025 259.0
[M+CH3COO]- 793.30590 276.5
[M+Na-2H]- 755.26672 247.8
[M]+ 734.29150 258.7
[M]- 734.29260 258.7
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