CID 503001

Phch2ch2co-n-me-val-ile-asp[1(s)-methylheptyloxy]-asp-leu-och3

Structural Information

Molecular Formula
C44H71N5O11
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)OC)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/C44H71N5O11/c1-11-13-14-16-19-30(8)60-37(53)26-33(41(55)45-32(25-36(51)52)40(54)47-34(24-27(3)4)44(58)59-10)46-42(56)38(29(7)12-2)48-43(57)39(28(5)6)49(9)35(50)23-22-31-20-17-15-18-21-31/h15,17-18,20-21,27-30,32-34,38-39H,11-14,16,19,22-26H2,1-10H3,(H,45,55)(H,46,56)(H,47,54)(H,48,57)(H,51,52)/t29-,30-,32-,33-,34-,38-,39-/m0/s1
InChIKey
ROBFYERERRXJSX-RDOWLVDUSA-N
Compound name
(3S)-4-[[(2S)-1-methoxy-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

845.515 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.52228 268.4
[M+Na]+ 868.50422 286.3
[M-H]- 844.50772 290.3
[M+NH4]+ 863.54882 295.7
[M+K]+ 884.47816 288.0
[M+H-H2O]+ 828.51226 274.9
[M+HCOO]- 890.51320 235.2
[M+CH3COO]- 904.52885 319.5
[M+Na-2H]- 866.48967 322.5
[M]+ 845.51445 265.8
[M]- 845.51555 265.8
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.