CID 476674

Arvlfnal

Structural Information

Molecular Formula
C42H70N12O10
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](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C42H70N12O10/c1-21(2)17-28(52-40(62)33(23(5)6)54-36(58)27(49-34(56)24(7)43)15-12-16-47-42(45)46)38(60)50-29(19-26-13-10-9-11-14-26)39(61)51-30(20-32(44)55)37(59)48-25(8)35(57)53-31(41(63)64)18-22(3)4/h9-11,13-14,21-25,27-31,33H,12,15-20,43H2,1-8H3,(H2,44,55)(H,48,59)(H,49,56)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)(H,63,64)(H4,45,46,47)/t24-,25-,27-,28-,29-,30-,31-,33-/m0/s1
InChIKey
RSLKFWFXYUQBFA-PONPHKBTSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-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]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

902.5338 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.54108 304.0
[M+Na]+ 925.52302 296.3
[M-H]- 901.52652 311.2
[M+NH4]+ 920.56762 305.3
[M+K]+ 941.49696 296.1
[M+H-H2O]+ 885.53106 279.7
[M+HCOO]- 947.53200 304.5
[M+CH3COO]- 961.54765 306.0
[M+Na-2H]- 923.50847 350.6
[M]+ 902.53325 344.6
[M]- 902.53435 344.6
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.