CID 502956

Phch2ch2co-n-me-val-ile-nhch(2-cyclopentyl-2-oxoethyl)-co-asp-leu-oh

Structural Information

Molecular Formula
C40H61N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)C1CCCC1)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)CCC2=CC=CC=C2
InChI
InChI=1S/C40H61N5O10/c1-8-25(6)34(44-39(53)35(24(4)5)45(7)32(47)19-18-26-14-10-9-11-15-26)38(52)42-28(21-31(46)27-16-12-13-17-27)36(50)41-29(22-33(48)49)37(51)43-30(40(54)55)20-23(2)3/h9-11,14-15,23-25,27-30,34-35H,8,12-13,16-22H2,1-7H3,(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,48,49)(H,54,55)/t25-,28?,29-,30-,34-,35-/m0/s1
InChIKey
MUHUKZSNIXWUTR-XVTAADKISA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-cyclopentyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.44183 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.44911 271.2
[M+Na]+ 794.43105 270.1
[M-H]- 770.43455 279.4
[M+NH4]+ 789.47565 274.9
[M+K]+ 810.40499 265.4
[M+H-H2O]+ 754.43909 248.7
[M+HCOO]- 816.44003 275.4
[M+CH3COO]- 830.45568 305.3
[M+Na-2H]- 792.41650 306.1
[M]+ 771.44128 314.2
[M]- 771.44238 314.2
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.