CID 44433242

(2s)-2-benzyl-3-[(2s)-2-benzyl-3-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-3-oxo-propyl]sulfinyl-n-[(1s,2r)-2-hydroxyindan-1-yl]propanamide

Structural Information

Molecular Formula
C38H40N2O5S
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)CS(=O)C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O
InChI
InChI=1S/C38H40N2O5S/c41-33-21-27-15-7-9-17-31(27)35(33)39-37(43)29(19-25-11-3-1-4-12-25)23-46(45)24-30(20-26-13-5-2-6-14-26)38(44)40-36-32-18-10-8-16-28(32)22-34(36)42/h1-18,29-30,33-36,41-42H,19-24H2,(H,39,43)(H,40,44)/t29-,30-,33-,34-,35+,36+/m1/s1
InChIKey
HHSVXEFQUUMNOF-SLJXGACLSA-N
Compound name
(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxopropyl]sulfinyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

636.2658 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.27308 246.2
[M+Na]+ 659.25502 243.3
[M-H]- 635.25852 255.7
[M+NH4]+ 654.29962 249.4
[M+K]+ 675.22896 238.7
[M+H-H2O]+ 619.26306 238.3
[M+HCOO]- 681.26400 253.6
[M+CH3COO]- 695.27965 248.5
[M+Na-2H]- 657.24047 239.5
[M]+ 636.26525 246.0
[M]- 636.26635 246.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.