CID 5274916

Chembl264705

Structural Information

Molecular Formula
C38H58N8O13
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C38H58N8O13/c1-17(2)13-27(38(58)59)44-35(55)26(16-29(50)51)42-34(54)25(15-28(39)49)43-36(56)30(18(3)4)46-37(57)31(19(5)6)45-32(52)20(7)40-33(53)24(41-21(8)47)14-22-9-11-23(48)12-10-22/h9-12,17-20,24-27,30-31,48H,13-16H2,1-8H3,(H2,39,49)(H,40,53)(H,41,47)(H,42,54)(H,43,56)(H,44,55)(H,45,52)(H,46,57)(H,50,51)(H,58,59)/t20-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKey
RNBIBGFPXSEFIZ-SMLCFSHLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

834.41235 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.41963 284.2
[M+Na]+ 857.40157 277.9
[M-H]- 833.40507 292.2
[M+NH4]+ 852.44617 286.1
[M+K]+ 873.37551 274.3
[M+H-H2O]+ 817.40961 261.1
[M+HCOO]- 879.41055 286.1
[M+CH3COO]- 893.42620 288.3
[M+Na-2H]- 855.38702 326.4
[M]+ 834.41180 323.0
[M]- 834.41290 323.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.