CID 5481557

Arvkaeam

Structural Information

Molecular Formula
C36H65N11O11S
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](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)N
InChI
InChI=1S/C36H65N11O11S/c1-17(2)16-25(46-34(56)27(18(3)4)47-32(54)22(43-28(50)19(5)37)10-9-14-40-36(38)39)33(55)42-20(6)29(51)44-23(11-12-26(48)49)31(53)41-21(7)30(52)45-24(35(57)58)13-15-59-8/h17-25,27H,9-16,37H2,1-8H3,(H,41,53)(H,42,55)(H,43,50)(H,44,51)(H,45,52)(H,46,56)(H,47,54)(H,48,49)(H,57,58)(H4,38,39,40)/t19-,20-,21-,22-,23-,24-,25-,27-/m0/s1
InChIKey
COQPZZPYHXQONK-SPIUYPDKSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

859.45856 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.46584 290.8
[M+Na]+ 882.44778 284.2
[M-H]- 858.45128 297.4
[M+NH4]+ 877.49238 292.5
[M+K]+ 898.42172 283.3
[M+H-H2O]+ 842.45582 269.6
[M+HCOO]- 904.45676 292.1
[M+CH3COO]- 918.47241 293.9
[M+Na-2H]- 880.43323 336.0
[M]+ 859.45801 331.5
[M]- 859.45911 331.5
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.