CID 5481574

Nayvayrn

Structural Information

Molecular Formula
C43H63N13O13
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C43H63N13O13/c1-20(2)34(56-40(66)30(17-24-9-13-26(58)14-10-24)54-35(61)21(3)50-37(63)27(44)18-32(45)59)41(67)51-22(4)36(62)53-29(16-23-7-11-25(57)12-8-23)39(65)52-28(6-5-15-49-43(47)48)38(64)55-31(42(68)69)19-33(46)60/h7-14,20-22,27-31,34,57-58H,5-6,15-19,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,63)(H,51,67)(H,52,65)(H,53,62)(H,54,61)(H,55,64)(H,56,66)(H,68,69)(H4,47,48,49)/t21-,22-,27-,28-,29-,30-,31-,34-/m0/s1
InChIKey
ONDUCQGZXOGHIA-AUEPOHOQSA-N
Compound name
(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

969.46686 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.47414 307.2
[M+Na]+ 992.45608 298.2
[M-H]- 968.45958 314.2
[M+NH4]+ 987.50068 307.6
[M+K]+ 1008.4300 300.5
[M+H-H2O]+ 952.46412 281.5
[M+HCOO]- 1014.4651 306.6
[M+CH3COO]- 1028.4807 307.9
[M+Na-2H]- 990.44153 353.9
[M]+ 969.46631 339.1
[M]- 969.46741 339.1
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.