CID 473128

Schembl7301760

Structural Information

Molecular Formula
C37H45N5O7S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)SC4=CC=CC=C4
InChI
InChI=1S/C37H45N5O7S/c1-37(2,3)41-34(46)30-20-27(50-26-17-11-6-12-18-26)22-42(30)35(47)32(44)28(19-24-13-7-4-8-14-24)39-33(45)29(21-31(38)43)40-36(48)49-23-25-15-9-5-10-16-25/h4-18,27-30,32,44H,19-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,48)(H,41,46)/t27-,28-,29-,30-,32-/m0/s1
InChIKey
PXUNBQCJALBCEB-ANQBNUITSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

703.30396 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.31124 257.8
[M+Na]+ 726.29318 249.3
[M-H]- 702.29668 264.1
[M+NH4]+ 721.33778 252.4
[M+K]+ 742.26712 249.3
[M+H-H2O]+ 686.30122 247.6
[M+HCOO]- 748.30216 263.5
[M+CH3COO]- 762.31781 282.6
[M+Na-2H]- 724.27863 251.6
[M]+ 703.30341 256.5
[M]- 703.30451 256.5
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

patents stripe