CID 476655

Lpvngefs

Structural Information

Molecular Formula
C39H59N9O13
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C39H59N9O13/c1-20(2)15-23(40)38(59)48-14-8-11-28(48)36(57)47-32(21(3)4)37(58)45-26(17-29(41)50)33(54)42-18-30(51)43-24(12-13-31(52)53)34(55)44-25(16-22-9-6-5-7-10-22)35(56)46-27(19-49)39(60)61/h5-7,9-10,20-21,23-28,32,49H,8,11-19,40H2,1-4H3,(H2,41,50)(H,42,54)(H,43,51)(H,44,55)(H,45,58)(H,46,56)(H,47,57)(H,52,53)(H,60,61)/t23-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKey
CYEPCKXMTYRIIS-VOGMZCLNSA-N
Compound name
(4S)-4-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

861.4232 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.43048 284.9
[M+Na]+ 884.41242 278.4
[M-H]- 860.41592 290.6
[M+NH4]+ 879.45702 286.0
[M+K]+ 900.38636 278.9
[M+H-H2O]+ 844.42046 260.2
[M+HCOO]- 906.42140 285.8
[M+CH3COO]- 920.43705 288.0
[M+Na-2H]- 882.39787 321.0
[M]+ 861.42265 319.5
[M]- 861.42375 319.5
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.