CID 502989

4-methylpentanoyl-n-me-val-ile-asp-(net2)-asp-leu-oh

Structural Information

Molecular Formula
C36H64N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N(CC)CC)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)CCC(C)C
InChI
InChI=1S/C36H64N6O10/c1-12-23(10)30(40-35(50)31(22(8)9)41(11)27(43)16-15-20(4)5)34(49)38-24(18-28(44)42(13-2)14-3)32(47)37-25(19-29(45)46)33(48)39-26(36(51)52)17-21(6)7/h20-26,30-31H,12-19H2,1-11H3,(H,37,47)(H,38,49)(H,39,48)(H,40,50)(H,45,46)(H,51,52)/t23-,24-,25-,26-,30-,31-/m0/s1
InChIKey
RGVWGDZMNBYNLQ-PXQNEPCRSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-(diethylamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(4-methylpentanoyl)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

740.4684 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.47568 245.5
[M+Na]+ 763.45762 263.5
[M-H]- 739.46112 270.7
[M+NH4]+ 758.50222 272.0
[M+K]+ 779.43156 266.3
[M+H-H2O]+ 723.46566 250.6
[M+HCOO]- 785.46660 206.6
[M+CH3COO]- 799.48225 307.1
[M+Na-2H]- 761.44307 307.5
[M]+ 740.46785 239.7
[M]- 740.46895 239.7
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.