CID 484540

Schembl7436362

Structural Information

Molecular Formula
C47H62F3N7O15
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=C(C=C2)O)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/C47H62F3N7O15/c1-24(2)19-30(41(68)56-33(22-47(48,49)50)38(66)44(71)51-23-26-11-13-28(58)14-12-26)55-45(72)39(46(4,5)6)57-43(70)31(20-27-10-8-7-9-25(27)3)54-40(67)29(15-17-35(60)61)53-42(69)32(21-37(64)65)52-34(59)16-18-36(62)63/h7-14,24,29-33,39,58H,15-23H2,1-6H3,(H,51,71)(H,52,59)(H,53,69)(H,54,67)(H,55,72)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65)/t29-,30-,31-,32-,33-,39+/m0/s1
InChIKey
XKBNMUGCTFZZNE-SBNLHRIVSA-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-[(4-hydroxyphenyl)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

1021.4256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.4329 298.7
[M+Na]+ 1044.4148 294.8
[M-H]- 1020.4183 308.0
[M+NH4]+ 1039.4594 301.0
[M+K]+ 1060.3888 287.2
[M+H-H2O]+ 1004.4229 273.9
[M+HCOO]- 1066.4238 300.8
[M+CH3COO]- 1080.4395 302.8
[M+Na-2H]- 1042.4003 340.3
[M]+ 1021.4251 334.1
[M]- 1021.4261 334.1
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