CID 5495606

Chembl297720

Structural Information

Molecular Formula
C33H40N4O7S
SMILES
CC1=C(C(=NO1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C33H40N4O7S/c1-19-24(20(2)44-36-19)16-34-31(41)29-33(3,4)45-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1
InChIKey
OIGRVBGGQVHPRF-SBZNDKMQSA-N
Compound name
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

636.2618 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.26908 247.4
[M+Na]+ 659.25102 246.5
[M-H]- 635.25452 256.2
[M+NH4]+ 654.29562 247.3
[M+K]+ 675.22496 246.5
[M+H-H2O]+ 619.25906 240.6
[M+HCOO]- 681.26000 250.6
[M+CH3COO]- 695.27565 266.9
[M+Na-2H]- 657.23647 240.1
[M]+ 636.26125 250.4
[M]- 636.26235 250.4
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