CID 3011101

Schembl8337708

Structural Information

Molecular Formula
C38H54FN5O5S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(C)(C)C3=CC(=CC=C3)F)O)CC(C)C)N
InChI
InChI=1S/C38H54FN5O5S/c1-25(2)23-44(50(48,49)30-18-17-26(3)31(40)21-30)24-33(45)32(19-27-13-10-9-11-14-27)42-36(47)35(37(4,5)6)43-34(46)22-41-38(7,8)28-15-12-16-29(39)20-28/h9-18,20-21,25,32-33,35,41,45H,19,22-24,40H2,1-8H3,(H,42,47)(H,43,46)/t32-,33+,35+/m0/s1
InChIKey
NCCPUIGVLCVLPI-VUHKNJSWSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3-amino-4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[2-(3-fluorophenyl)propan-2-ylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

711.383 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39028 263.2
[M+Na]+ 734.37222 256.7
[M-H]- 710.37572 267.2
[M+NH4]+ 729.41682 258.4
[M+K]+ 750.34616 256.5
[M+H-H2O]+ 694.38026 251.7
[M+HCOO]- 756.38120 268.8
[M+CH3COO]- 770.39685 294.5
[M+Na-2H]- 732.35767 260.0
[M]+ 711.38245 263.7
[M]- 711.38355 263.7
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