CID 484534

Schembl7444015

Structural Information

Molecular Formula
C40H56F3N7O14
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)N)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/C40H56F3N7O14/c1-19(2)15-23(35(61)49-26(18-40(41,42)43)31(58)33(44)59)48-38(64)32(39(4,5)6)50-37(63)24(16-21-10-8-7-9-20(21)3)47-34(60)22(11-13-28(52)53)46-36(62)25(17-30(56)57)45-27(51)12-14-29(54)55/h7-10,19,22-26,32H,11-18H2,1-6H3,(H2,44,59)(H,45,51)(H,46,62)(H,47,60)(H,48,64)(H,49,61)(H,50,63)(H,52,53)(H,54,55)(H,56,57)/t22-,23-,24-,25-,26-,32+/m0/s1
InChIKey
HQYXJKKMMKGXEN-CARGKQRLSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

915.3837 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.39098 278.1
[M+Na]+ 938.37292 273.5
[M-H]- 914.37642 286.3
[M+NH4]+ 933.41752 280.1
[M+K]+ 954.34686 267.0
[M+H-H2O]+ 898.38096 255.0
[M+HCOO]- 960.38190 280.4
[M+CH3COO]- 974.39755 282.9
[M+Na-2H]- 936.35837 319.4
[M]+ 915.38315 312.6
[M]- 915.38425 312.6
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