CID 455737

Dec-rekr-psi[ch2nh]-avgi-nh2

Structural Information

Molecular Formula
C49H94N16O10
SMILES
CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N
InChI
InChI=1S/C49H94N16O10/c1-7-9-10-11-12-13-14-22-37(66)61-34(21-18-27-57-49(54)55)45(73)63-36(23-24-39(68)69)46(74)62-35(20-15-16-25-50)44(72)60-33(19-17-26-56-48(52)53)28-58-32(6)43(71)65-40(30(3)4)47(75)59-29-38(67)64-41(42(51)70)31(5)8-2/h30-36,40-41,58H,7-29,50H2,1-6H3,(H2,51,70)(H,59,75)(H,60,72)(H,61,66)(H,62,74)(H,63,73)(H,64,67)(H,65,71)(H,68,69)(H4,52,53,56)(H4,54,55,57)/t31-,32-,33-,34-,35-,36-,40-,41-/m0/s1
InChIKey
JEQVKALQWCDHMZ-KHFFLRDUSA-N
Compound name
(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1066.7339 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.7412 314.9
[M+Na]+ 1089.7231 303.4
[M-H]- 1065.7266 318.8
[M+NH4]+ 1084.7677 313.6
[M+K]+ 1105.6971 307.5
[M+H-H2O]+ 1049.7312 291.3
[M+HCOO]- 1111.7321 312.3
[M+CH3COO]- 1125.7478 313.2
[M+Na-2H]- 1087.7086 363.8
[M]+ 1066.7334 340.3
[M]- 1066.7344 340.3
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.