CID 502979

Dat-n-me-val-ile-nhch[ch2co-n(ch3)ch2ch2-2-pyridyl]-co-asp-leu-oh

Structural Information

Molecular Formula
C42H61N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(C)CCC1=CC=CC=N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)CC2=CC=C(C=C2)O
InChI
InChI=1S/C42H61N7O11/c1-9-26(6)36(47-41(58)37(25(4)5)49(8)34(52)21-27-13-15-29(50)16-14-27)40(57)45-30(22-33(51)48(7)19-17-28-12-10-11-18-43-28)38(55)44-31(23-35(53)54)39(56)46-32(42(59)60)20-24(2)3/h10-16,18,24-26,30-32,36-37,50H,9,17,19-23H2,1-8H3,(H,44,55)(H,45,57)(H,46,56)(H,47,58)(H,53,54)(H,59,60)/t26-,30?,31-,32-,36-,37-/m0/s1
InChIKey
GXLKQQQCMYSWHG-NRCOMLQZSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.44293 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.45021 286.2
[M+Na]+ 862.43215 284.3
[M-H]- 838.43565 293.4
[M+NH4]+ 857.47675 289.2
[M+K]+ 878.40609 274.6
[M+H-H2O]+ 822.44019 262.5
[M+HCOO]- 884.44113 289.3
[M+CH3COO]- 898.45678 320.2
[M+Na-2H]- 860.41760 323.3
[M]+ 839.44238 331.7
[M]- 839.44348 331.7
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.