CID 91088406

1202877-06-2

Structural Information

Molecular Formula
C48H88N14O12S
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
InChI
InChI=1S/C48H88N14O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-38(64)57-33(22-25-39(65)66)43(71)61-35(23-26-40(67)68)45(73)62-36(27-30-75-2)46(74)60-34(21-24-37(49)63)44(72)59-32(19-17-29-56-48(53)54)42(70)58-31(41(50)69)18-16-28-55-47(51)52/h31-36H,3-30H2,1-2H3,(H2,49,63)(H2,50,69)(H,57,64)(H,58,70)(H,59,72)(H,60,74)(H,61,71)(H,62,73)(H,65,66)(H,67,68)(H4,51,52,55)(H4,53,54,56)/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
MKMGHNXKCFXFRM-NGTAMTFRSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1084.6427 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.6500 318.8
[M+Na]+ 1107.6319 309.5
[M-H]- 1083.6354 322.8
[M+NH4]+ 1102.6765 318.3
[M+K]+ 1123.6059 311.9
[M+H-H2O]+ 1067.6400 296.3
[M+HCOO]- 1129.6409 317.1
[M+CH3COO]- 1143.6566 318.1
[M+Na-2H]- 1105.6174 365.4
[M]+ 1084.6422 347.4
[M]- 1084.6432 347.4
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.