CID 3011087

Schembl8337305

Structural Information

Molecular Formula
C37H51F2N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(C)(C)C2=CC(=CC(=C2)F)F)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C37H51F2N5O5S/c1-24(2)22-44(50(48,49)30-15-13-29(40)14-16-30)23-32(45)31(17-25-11-9-8-10-12-25)42-35(47)34(36(3,4)5)43-33(46)21-41-37(6,7)26-18-27(38)20-28(39)19-26/h8-16,18-20,24,31-32,34,41,45H,17,21-23,40H2,1-7H3,(H,42,47)(H,43,46)/t31-,32+,34+/m0/s1
InChIKey
CLRNEDVAPNKAHF-VOTWKOMSSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

715.3579 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.36518 262.0
[M+Na]+ 738.34712 256.1
[M-H]- 714.35062 264.9
[M+NH4]+ 733.39172 257.1
[M+K]+ 754.32106 255.5
[M+H-H2O]+ 698.35516 249.8
[M+HCOO]- 760.35610 267.0
[M+CH3COO]- 774.37175 294.1
[M+Na-2H]- 736.33257 258.7
[M]+ 715.35735 261.2
[M]- 715.35845 261.2
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