CID 476665

Arvlfval

Structural Information

Molecular Formula
C43H73N11O9
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)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C43H73N11O9/c1-22(2)19-30(51-41(61)34(25(7)8)53-37(57)29(49-35(55)26(9)44)17-14-18-47-43(45)46)38(58)50-31(21-28-15-12-11-13-16-28)39(59)54-33(24(5)6)40(60)48-27(10)36(56)52-32(42(62)63)20-23(3)4/h11-13,15-16,22-27,29-34H,14,17-21,44H2,1-10H3,(H,48,60)(H,49,55)(H,50,58)(H,51,61)(H,52,56)(H,53,57)(H,54,59)(H,62,63)(H4,45,46,47)/t26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
VRULDNCQJZFYMM-DVFLVHSTSA-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-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

887.55927 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.56655 305.2
[M+Na]+ 910.54849 299.1
[M-H]- 886.55199 313.0
[M+NH4]+ 905.59309 307.4
[M+K]+ 926.52243 297.0
[M+H-H2O]+ 870.55653 281.3
[M+HCOO]- 932.55747 306.6
[M+CH3COO]- 946.57312 308.1
[M+Na-2H]- 908.53394 351.5
[M]+ 887.55872 350.1
[M]- 887.55982 350.1
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.