CID 5481573

Aaamlrhg

Structural Information

Molecular Formula
C34H59N13O9S
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)O)N
InChI
InChI=1S/C34H59N13O9S/c1-17(2)12-24(46-32(55)23(9-11-57-6)44-29(52)20(5)43-28(51)19(4)42-27(50)18(3)35)33(56)45-22(8-7-10-39-34(36)37)31(54)47-25(13-21-14-38-16-41-21)30(53)40-15-26(48)49/h14,16-20,22-25H,7-13,15,35H2,1-6H3,(H,38,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,45,56)(H,46,55)(H,47,54)(H,48,49)(H4,36,37,39)/t18-,19-,20-,22-,23-,24-,25-/m0/s1
InChIKey
DNYOCLXDDJKTHL-GTZSVAMFSA-N
Compound name
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

825.4279 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.43518 288.1
[M+Na]+ 848.41712 283.2
[M-H]- 824.42062 291.0
[M+NH4]+ 843.46172 289.5
[M+K]+ 864.39106 284.4
[M+H-H2O]+ 808.42516 265.5
[M+HCOO]- 870.42610 289.0
[M+CH3COO]- 884.44175 290.9
[M+Na-2H]- 846.40257 324.5
[M]+ 825.42735 329.6
[M]- 825.42845 329.6
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.