CID 502995

Phch2ch2co-n-me-val-ile-asp[1(s)-methylheptyloxy]-asp-leu-nh2

Structural Information

Molecular Formula
C43H70N6O10
SMILES
CCCCCC[C@H](C)OC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C43H70N6O10/c1-10-12-13-15-18-29(8)59-36(53)25-33(41(56)46-32(24-35(51)52)40(55)45-31(39(44)54)23-26(3)4)47-42(57)37(28(7)11-2)48-43(58)38(27(5)6)49(9)34(50)22-21-30-19-16-14-17-20-30/h14,16-17,19-20,26-29,31-33,37-38H,10-13,15,18,21-25H2,1-9H3,(H2,44,54)(H,45,55)(H,46,56)(H,47,57)(H,48,58)(H,51,52)/t28-,29-,31-,32-,33-,37-,38-/m0/s1
InChIKey
GSOJLJJUBSBZMQ-SORWORLVSA-N
Compound name
(3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-[(2S)-octan-2-yl]oxy-4-oxobutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.5153 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.52258 285.5
[M+Na]+ 853.50452 283.6
[M-H]- 829.50802 293.3
[M+NH4]+ 848.54912 278.2
[M+K]+ 869.47846 274.9
[M+H-H2O]+ 813.51256 263.5
[M+HCOO]- 875.51350 218.7
[M+CH3COO]- 889.52915 320.7
[M+Na-2H]- 851.48997 325.4
[M]+ 830.51475 330.4
[M]- 830.51585 330.4
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.