CID 3011102

Schembl8331124

Structural Information

Molecular Formula
C40H52FN5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)SC)NC(=O)CNC(C)(C)C2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC4=C(C=C3)N=CC=C4
InChI
InChI=1S/C40H52FN5O5S2/c1-27(2)25-46(53(50,51)32-18-19-33-29(22-32)15-12-20-42-33)26-35(47)34(21-28-13-9-8-10-14-28)44-38(49)37(40(5,6)52-7)45-36(48)24-43-39(3,4)30-16-11-17-31(41)23-30/h8-20,22-23,27,34-35,37,43,47H,21,24-26H2,1-7H3,(H,44,49)(H,45,48)/t34-,35+,37+/m0/s1
InChIKey
PEIWPTSPBRGUDD-UQDPWRLZSA-N
Compound name
(2R)-2-[[2-[2-(3-fluorophenyl)propan-2-ylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(quinolin-6-ylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-3-methylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

765.3394 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.34668 264.5
[M+Na]+ 788.32862 257.2
[M-H]- 764.33212 266.5
[M+NH4]+ 783.37322 257.2
[M+K]+ 804.30256 254.9
[M+H-H2O]+ 748.33666 253.2
[M+HCOO]- 810.33760 262.6
[M+CH3COO]- 824.35325 296.2
[M+Na-2H]- 786.31407 268.0
[M]+ 765.33885 267.1
[M]- 765.33995 267.1
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