CID 476637

Arvkpeal

Structural Information

Molecular Formula
C39H70N12O11
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C39H70N12O11/c1-20(2)19-27(38(61)62)49-32(55)23(6)45-33(56)25(14-15-29(52)53)47-35(58)28-13-10-18-51(28)37(60)26(11-7-8-16-40)48-36(59)30(21(3)4)50-34(57)24(46-31(54)22(5)41)12-9-17-44-39(42)43/h20-28,30H,7-19,40-41H2,1-6H3,(H,45,56)(H,46,54)(H,47,58)(H,48,59)(H,49,55)(H,50,57)(H,52,53)(H,61,62)(H4,42,43,44)/t22-,23-,24-,25-,26-,27-,28-,30-/m0/s1
InChIKey
XTMZHFNAVDJQQA-ZUSSBPFISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

882.5287 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.53598 294.2
[M+Na]+ 905.51792 285.5
[M-H]- 881.52142 298.8
[M+NH4]+ 900.56252 294.4
[M+K]+ 921.49186 288.9
[M+H-H2O]+ 865.52596 270.4
[M+HCOO]- 927.52690 293.8
[M+CH3COO]- 941.54255 295.6
[M+Na-2H]- 903.50337 334.5
[M]+ 882.52815 327.0
[M]- 882.52925 327.0
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.