CID 476730

Ldnyrgys

Structural Information

Molecular Formula
C43H62N12O15
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C43H62N12O15/c1-21(2)14-26(44)36(63)52-31(18-35(61)62)41(68)54-30(17-33(45)59)40(67)53-29(16-23-7-11-25(58)12-8-23)39(66)51-27(4-3-13-48-43(46)47)37(64)49-19-34(60)50-28(15-22-5-9-24(57)10-6-22)38(65)55-32(20-56)42(69)70/h5-12,21,26-32,56-58H,3-4,13-20,44H2,1-2H3,(H2,45,59)(H,49,64)(H,50,60)(H,51,66)(H,52,63)(H,53,67)(H,54,68)(H,55,65)(H,61,62)(H,69,70)(H4,46,47,48)/t26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
IQHKFDBUEQCCEE-YYGRSCHNSA-N
Compound name
(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

986.44574 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.45302 304.1
[M+Na]+ 1009.4350 294.6
[M-H]- 985.43846 310.6
[M+NH4]+ 1004.4796 303.9
[M+K]+ 1025.4089 297.1
[M+H-H2O]+ 969.44300 278.3
[M+HCOO]- 1031.4439 303.1
[M+CH3COO]- 1045.4596 304.5
[M+Na-2H]- 1007.4204 349.2
[M]+ 986.44519 331.2
[M]- 986.44629 331.2
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.