CID 16727965

Schembl7978718

Structural Information

Molecular Formula
C34H39N5O7S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C34H39N5O7S/c1-22-10-8-9-15-25(22)18-36-32(43)28-20-47-21-39(28)33(44)30(41)26(16-23-11-4-2-5-12-23)37-31(42)27(17-29(35)40)38-34(45)46-19-24-13-6-3-7-14-24/h2-15,26-28,30,41H,16-21H2,1H3,(H2,35,40)(H,36,43)(H,37,42)(H,38,45)/t26-,27-,28-,30-/m0/s1
InChIKey
NEXGRSPHRJKMJW-NUISNXNRSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

661.257 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.26428 248.4
[M+Na]+ 684.24622 241.0
[M-H]- 660.24972 255.0
[M+NH4]+ 679.29082 244.5
[M+K]+ 700.22016 240.3
[M+H-H2O]+ 644.25426 237.6
[M+HCOO]- 706.25520 256.5
[M+CH3COO]- 720.27085 274.8
[M+Na-2H]- 682.23167 241.4
[M]+ 661.25645 246.7
[M]- 661.25755 246.7
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