CID 484538

Schembl7434627

Structural Information

Molecular Formula
C49H66F3N7O14
SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC2=CC=CC=C2C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C49H66F3N7O14/c1-8-30(28-15-10-9-11-16-28)54-46(72)40(67)35(25-49(50,51)52)58-43(69)32(22-26(2)3)57-47(73)41(48(5,6)7)59-45(71)33(23-29-17-13-12-14-27(29)4)56-42(68)31(18-20-37(61)62)55-44(70)34(24-39(65)66)53-36(60)19-21-38(63)64/h9-17,26,30-35,41H,8,18-25H2,1-7H3,(H,53,60)(H,54,72)(H,55,70)(H,56,68)(H,57,73)(H,58,69)(H,59,71)(H,61,62)(H,63,64)(H,65,66)/t30-,31-,32-,33-,34-,35-,41+/m0/s1
InChIKey
HKSISWCCRDBUAA-XAYKVUDHSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-[[(1S)-1-phenylpropyl]amino]pentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1033.462 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.4693 301.8
[M+Na]+ 1056.4512 298.2
[M-H]- 1032.4547 311.7
[M+NH4]+ 1051.4958 304.4
[M+K]+ 1072.4252 289.7
[M+H-H2O]+ 1016.4593 276.6
[M+HCOO]- 1078.4602 304.2
[M+CH3COO]- 1092.4759 306.0
[M+Na-2H]- 1054.4367 343.9
[M]+ 1033.4615 340.7
[M]- 1033.4625 340.7
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