CID 5481566

Arvlfaal

Structural Information

Molecular Formula
C41H69N11O9
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](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C41H69N11O9/c1-21(2)18-29(50-39(59)32(23(5)6)52-36(56)28(48-33(53)24(7)42)16-13-17-45-41(43)44)38(58)49-30(20-27-14-11-10-12-15-27)37(57)47-25(8)34(54)46-26(9)35(55)51-31(40(60)61)19-22(3)4/h10-12,14-15,21-26,28-32H,13,16-20,42H2,1-9H3,(H,46,54)(H,47,57)(H,48,53)(H,49,58)(H,50,59)(H,51,55)(H,52,56)(H,60,61)(H4,43,44,45)/t24-,25-,26-,28-,29-,30-,31-,32-/m0/s1
InChIKey
NMZLXPGIGFYAKB-FGTNARQOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

859.52795 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.53523 298.3
[M+Na]+ 882.51717 292.4
[M-H]- 858.52067 305.5
[M+NH4]+ 877.56177 300.4
[M+K]+ 898.49111 290.8
[M+H-H2O]+ 842.52521 274.7
[M+HCOO]- 904.52615 299.8
[M+CH3COO]- 918.54180 301.5
[M+Na-2H]- 880.50262 344.1
[M]+ 859.52740 342.5
[M]- 859.52850 342.5
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.