CID 16727966

Schembl7978887

Structural Information

Molecular Formula
C36H43N5O7S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O)(C)C
InChI
InChI=1S/C36H43N5O7S/c1-23-12-10-11-17-26(23)20-38-33(45)31-36(2,3)49-22-41(31)34(46)30(43)27(18-24-13-6-4-7-14-24)39-32(44)28(19-29(37)42)40-35(47)48-21-25-15-8-5-9-16-25/h4-17,27-28,30-31,43H,18-22H2,1-3H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,47)/t27-,28-,30-,31+/m0/s1
InChIKey
QGGGDTOGRGPRIQ-UOPKXQBNSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-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

0
References

2
Patents

689.2883 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.29558 257.0
[M+Na]+ 712.27752 250.5
[M-H]- 688.28102 263.5
[M+NH4]+ 707.32212 254.2
[M+K]+ 728.25146 250.3
[M+H-H2O]+ 672.28556 247.3
[M+HCOO]- 734.28650 264.3
[M+CH3COO]- 748.30215 281.0
[M+Na-2H]- 710.26297 250.2
[M]+ 689.28775 256.9
[M]- 689.28885 256.9
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