CID 90657654

(beta-asp-arg)n-asp(1-)

Structural Information

Molecular Formula
C34H58N16O16
SMILES
C(C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)N[C@@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/t14-,15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
XGIYQBSRCUVADZ-RBZZARIASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-oxobutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

946.4217 Da
Monoisotopic Mass

-11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.42898 276.5
[M+Na]+ 969.41092 260.7
[M-H]- 945.41442 280.2
[M+NH4]+ 964.45552 273.2
[M+K]+ 985.38486 268.9
[M+H-H2O]+ 929.41896 252.7
[M+HCOO]- 991.41990 272.7
[M+CH3COO]- 1005.4356 274.5
[M+Na-2H]- 967.39637 323.1
[M]+ 946.42115 286.9
[M]- 946.42225 286.9
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.