CID 16727980

Schembl7990762

Structural Information

Molecular Formula
C38H44N6O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC5=CC=CC=C5N=C4)O)(C)C
InChI
InChI=1S/C38H44N6O5S/c1-23(2)31(43-34(46)30-21-39-27-17-11-12-18-28(27)41-30)35(47)42-29(19-25-14-7-6-8-15-25)32(45)37(49)44-22-50-38(4,5)33(44)36(48)40-20-26-16-10-9-13-24(26)3/h6-18,21,23,29,31-33,45H,19-20,22H2,1-5H3,(H,40,48)(H,42,47)(H,43,46)/t29-,31-,32-,33+/m0/s1
InChIKey
FURSNKAQJWEBNM-DMBLRCPMSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

696.3094 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.31668 254.7
[M+Na]+ 719.29862 250.5
[M-H]- 695.30212 260.7
[M+NH4]+ 714.34322 250.9
[M+K]+ 735.27256 248.3
[M+H-H2O]+ 679.30666 244.6
[M+HCOO]- 741.30760 257.8
[M+CH3COO]- 755.32325 282.2
[M+Na-2H]- 717.28407 249.9
[M]+ 696.30885 255.3
[M]- 696.30995 255.3
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