CID 101591891

Carp

Structural Information

Molecular Formula
C36H67N11O7S2
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=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](CC(C)C)C(=O)N)N
InChI
InChI=1S/C36H67N11O7S2/c1-20(2)18-26(29(38)48)45-31(50)23(10-8-14-41-36(39)40)42-33(52)27(19-21(3)4)46-32(51)24(12-16-55-6)43-34(53)28-11-9-15-47(28)35(54)25(13-17-56-7)44-30(49)22(5)37/h20-28H,8-19,37H2,1-7H3,(H2,38,48)(H,42,52)(H,43,53)(H,44,49)(H,45,50)(H,46,51)(H4,39,40,41)/t22-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
MDSPEDDSUQFIEQ-RMIXPHLWSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

829.4666 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.47388 289.6
[M+Na]+ 852.45582 289.0
[M-H]- 828.45932 294.6
[M+NH4]+ 847.50042 293.3
[M+K]+ 868.42976 288.5
[M+H-H2O]+ 812.46386 270.2
[M+HCOO]- 874.46480 292.9
[M+CH3COO]- 888.48045 323.2
[M+Na-2H]- 850.44127 328.4
[M]+ 829.46605 339.3
[M]- 829.46715 339.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.