CID 11802495

Schembl6558960

Structural Information

Molecular Formula
C29H43F3N6O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NC(C)C(=O)C(F)(F)F)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)C
InChI
InChI=1S/C29H43F3N6O8/c1-15(2)23(28(46)36-20(7-5-6-12-33)25(43)34-16(3)24(42)29(30,31)32)38-26(44)21(13-18-8-10-19(41)11-9-18)37-27(45)22(14-39)35-17(4)40/h8-11,15-16,20-23,39,41H,5-7,12-14,33H2,1-4H3,(H,34,43)(H,35,40)(H,36,46)(H,37,45)(H,38,44)/t16?,20-,21-,22-,23-/m0/s1
InChIKey
WLOINXLUFSWYBC-ASYUYLQXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-(4,4,4-trifluoro-3-oxobutan-2-yl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

660.30945 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.31673 249.9
[M+Na]+ 683.29867 250.4
[M-H]- 659.30217 237.8
[M+NH4]+ 678.34327 229.4
[M+K]+ 699.27261 244.4
[M+H-H2O]+ 643.30671 229.7
[M+HCOO]- 705.30765 196.8
[M+CH3COO]- 719.32330 285.0
[M+Na-2H]- 681.28412 285.9
[M]+ 660.30890 286.5
[M]- 660.31000 286.5
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