CID 476675

Arvlfdal

Structural Information

Molecular Formula
C42H69N11O11
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)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C42H69N11O11/c1-21(2)17-28(51-40(62)33(23(5)6)53-36(58)27(48-34(56)24(7)43)15-12-16-46-42(44)45)38(60)49-29(19-26-13-10-9-11-14-26)39(61)50-30(20-32(54)55)37(59)47-25(8)35(57)52-31(41(63)64)18-22(3)4/h9-11,13-14,21-25,27-31,33H,12,15-20,43H2,1-8H3,(H,47,59)(H,48,56)(H,49,60)(H,50,61)(H,51,62)(H,52,57)(H,53,58)(H,54,55)(H,63,64)(H4,44,45,46)/t24-,25-,27-,28-,29-,30-,31-,33-/m0/s1
InChIKey
VXGXAGLHQWGCMZ-PONPHKBTSA-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]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

903.5178 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.52508 302.4
[M+Na]+ 926.50702 294.7
[M-H]- 902.51052 309.9
[M+NH4]+ 921.55162 303.7
[M+K]+ 942.48096 293.7
[M+H-H2O]+ 886.51506 278.0
[M+HCOO]- 948.51600 303.0
[M+CH3COO]- 962.53165 304.6
[M+Na-2H]- 924.49247 348.0
[M]+ 903.51725 342.1
[M]- 903.51835 342.1
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.