CID 502955

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

Structural Information

Molecular Formula
C42H67N5O10
SMILES
CCCCCCCC(=O)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@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C42H67N5O10/c1-9-11-12-13-17-20-30(48)24-31(38(52)43-32(25-35(50)51)39(53)45-33(42(56)57)23-26(3)4)44-40(54)36(28(7)10-2)46-41(55)37(27(5)6)47(8)34(49)22-21-29-18-15-14-16-19-29/h14-16,18-19,26-28,31-33,36-37H,9-13,17,20-25H2,1-8H3,(H,43,52)(H,44,54)(H,45,53)(H,46,55)(H,50,51)(H,56,57)/t28-,31?,32-,33-,36-,37-/m0/s1
InChIKey
VSZALHBJNXQCDL-FMAQDREXSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.4888 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.49608 257.2
[M+Na]+ 824.47802 274.5
[M-H]- 800.48152 277.6
[M+NH4]+ 819.52262 280.4
[M+K]+ 840.45196 275.3
[M+H-H2O]+ 784.48606 262.2
[M+HCOO]- 846.48700 225.2
[M+CH3COO]- 860.50265 312.3
[M+Na-2H]- 822.46347 315.0
[M]+ 801.48825 251.8
[M]- 801.48935 251.8
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.