CID 5481564

Arvlfqal

Structural Information

Molecular Formula
C43H72N12O10
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)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C43H72N12O10/c1-22(2)19-30(53-41(63)34(24(5)6)55-38(60)28(50-35(57)25(7)44)15-12-18-48-43(46)47)39(61)52-31(21-27-13-10-9-11-14-27)40(62)51-29(16-17-33(45)56)37(59)49-26(8)36(58)54-32(42(64)65)20-23(3)4/h9-11,13-14,22-26,28-32,34H,12,15-21,44H2,1-8H3,(H2,45,56)(H,49,59)(H,50,57)(H,51,62)(H,52,61)(H,53,63)(H,54,58)(H,55,60)(H,64,65)(H4,46,47,48)/t25-,26-,28-,29-,30-,31-,32-,34-/m0/s1
InChIKey
TWWKGVJJWXATOI-AEXRYHENSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-5-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]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.54944 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.55672 306.4
[M+Na]+ 939.53866 298.7
[M-H]- 915.54216 313.6
[M+NH4]+ 934.58326 307.7
[M+K]+ 955.51260 298.4
[M+H-H2O]+ 899.54670 282.0
[M+HCOO]- 961.54764 306.8
[M+CH3COO]- 975.56329 308.3
[M+Na-2H]- 937.52411 353.1
[M]+ 916.54889 346.8
[M]- 916.54999 346.8
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.