CID 5481558

Arvlfeal

Structural Information

Molecular Formula
C43H71N11O11
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](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C43H71N11O11/c1-22(2)19-30(52-41(63)34(24(5)6)54-38(60)28(49-35(57)25(7)44)15-12-18-47-43(45)46)39(61)51-31(21-27-13-10-9-11-14-27)40(62)50-29(16-17-33(55)56)37(59)48-26(8)36(58)53-32(42(64)65)20-23(3)4/h9-11,13-14,22-26,28-32,34H,12,15-21,44H2,1-8H3,(H,48,59)(H,49,57)(H,50,62)(H,51,61)(H,52,63)(H,53,58)(H,54,60)(H,55,56)(H,64,65)(H4,45,46,47)/t25-,26-,28-,29-,30-,31-,32-,34-/m0/s1
InChIKey
YNMKBIVESHVJGN-AEXRYHENSA-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]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

917.53345 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.54073 304.8
[M+Na]+ 940.52267 297.2
[M-H]- 916.52617 312.3
[M+NH4]+ 935.56727 306.1
[M+K]+ 956.49661 296.0
[M+H-H2O]+ 900.53071 280.4
[M+HCOO]- 962.53165 305.4
[M+CH3COO]- 976.54730 306.9
[M+Na-2H]- 938.50812 350.5
[M]+ 917.53290 344.4
[M]- 917.53400 344.4
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.