CID 476722

Aamlrhgl

Structural Information

Molecular Formula
C37H65N13O9S
SMILES
C[C@@H](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)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C37H65N13O9S/c1-19(2)13-26(49-34(56)25(10-12-60-7)47-31(53)22(6)45-30(52)21(5)38)35(57)48-24(9-8-11-42-37(39)40)33(55)50-27(15-23-16-41-18-44-23)32(54)43-17-29(51)46-28(36(58)59)14-20(3)4/h16,18-22,24-28H,8-15,17,38H2,1-7H3,(H,41,44)(H,43,54)(H,45,52)(H,46,51)(H,47,53)(H,48,57)(H,49,56)(H,50,55)(H,58,59)(H4,39,40,42)/t21-,22-,24-,25-,26-,27-,28-/m0/s1
InChIKey
VUZCSFLHRYNKSD-OVELHQAISA-N
Compound name
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

867.4749 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.48218 297.5
[M+Na]+ 890.46412 292.4
[M-H]- 866.46762 301.1
[M+NH4]+ 885.50872 298.9
[M+K]+ 906.43806 292.9
[M+H-H2O]+ 850.47216 274.5
[M+HCOO]- 912.47310 298.2
[M+CH3COO]- 926.48875 299.8
[M+Na-2H]- 888.44957 334.6
[M]+ 867.47435 339.9
[M]- 867.47545 339.9
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.