CID 484541

Schembl7433269

Structural Information

Molecular Formula
C48H64F3N7O15
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)(F)F)C(=O)C(=O)NCC2=CC(=CC=C2)OC)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C48H64F3N7O15/c1-25(2)19-31(42(68)57-34(23-48(49,50)51)39(66)45(71)52-24-27-12-10-14-29(20-27)73-7)56-46(72)40(47(4,5)6)58-44(70)32(21-28-13-9-8-11-26(28)3)55-41(67)30(15-17-36(60)61)54-43(69)33(22-38(64)65)53-35(59)16-18-37(62)63/h8-14,20,25,30-34,40H,15-19,21-24H2,1-7H3,(H,52,71)(H,53,59)(H,54,69)(H,55,67)(H,56,72)(H,57,68)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t30-,31-,32-,33-,34-,40+/m0/s1
InChIKey
MJPVAXQMSOFKDD-XOMXGGMUSA-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-5-[(3-methoxyphenyl)methylamino]-4,5-dioxopentan-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

1035.4413 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.4486 301.9
[M+Na]+ 1058.4305 298.2
[M-H]- 1034.4340 311.4
[M+NH4]+ 1053.4751 304.3
[M+K]+ 1074.4045 289.9
[M+H-H2O]+ 1018.4386 277.2
[M+HCOO]- 1080.4395 304.1
[M+CH3COO]- 1094.4552 306.0
[M+Na-2H]- 1056.4160 343.5
[M]+ 1035.4408 338.0
[M]- 1035.4418 338.0
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