CID 16727977

Schembl7996302

Structural Information

Molecular Formula
C37H44N6O5S
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=C5N4)O)(C)C
InChI
InChI=1S/C37H44N6O5S/c1-22(2)29(42-35(47)32-39-26-17-11-12-18-27(26)40-32)33(45)41-28(19-24-14-7-6-8-15-24)30(44)36(48)43-21-49-37(4,5)31(43)34(46)38-20-25-16-10-9-13-23(25)3/h6-18,22,28-31,44H,19-21H2,1-5H3,(H,38,46)(H,39,40)(H,41,45)(H,42,47)/t28-,29-,30-,31+/m0/s1
InChIKey
PRUZRIVWEASACN-XHPANXIASA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)-3-methylbutanoyl]amino]-2-hydroxy-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

684.3094 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.31668 252.3
[M+Na]+ 707.29862 248.9
[M-H]- 683.30212 259.0
[M+NH4]+ 702.34322 250.8
[M+K]+ 723.27256 246.8
[M+H-H2O]+ 667.30666 244.3
[M+HCOO]- 729.30760 256.9
[M+CH3COO]- 743.32325 276.9
[M+Na-2H]- 705.28407 245.9
[M]+ 684.30885 253.7
[M]- 684.30995 253.7
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