CID 487023

Schembl7395801

Structural Information

Molecular Formula
C33H48N6O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(C(C)C)S(=O)(=O)C3=CC=C(C=C3)N)O
InChI
InChI=1S/C33H48N6O5S2/c1-21(2)30(37-33(42)38(7)18-26-20-45-32(35-26)22(3)4)31(41)36-28(17-24-11-9-8-10-12-24)29(40)19-39(23(5)6)46(43,44)27-15-13-25(34)14-16-27/h8-16,20-23,28-30,40H,17-19,34H2,1-7H3,(H,36,41)(H,37,42)/t28-,29+,30-/m0/s1
InChIKey
KAYWDZKFPIAPND-JBOQNHBVSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

672.31274 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.32002 255.0
[M+Na]+ 695.30196 248.3
[M-H]- 671.30546 260.8
[M+NH4]+ 690.34656 253.0
[M+K]+ 711.27590 248.4
[M+H-H2O]+ 655.31000 245.3
[M+HCOO]- 717.31094 259.0
[M+CH3COO]- 731.32659 285.2
[M+Na-2H]- 693.28741 249.4
[M]+ 672.31219 258.3
[M]- 672.31329 258.3
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