CID 502965

Phch2ch2co-n-me-val-ile-nhch[ch2co-1(s)-methylheptyloxy]-co-asp-leu-oh

Structural Information

Molecular Formula
C43H69N5O11
SMILES
CCCCCC[C@H](C)OC(=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/C43H69N5O11/c1-10-12-13-15-18-29(8)59-36(52)25-32(40(54)44-31(24-35(50)51)39(53)46-33(43(57)58)23-26(3)4)45-41(55)37(28(7)11-2)47-42(56)38(27(5)6)48(9)34(49)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,(H,44,54)(H,45,55)(H,46,53)(H,47,56)(H,50,51)(H,57,58)/t28-,29-,31-,32?,33-,37-,38-/m0/s1
InChIKey
BHUUFJNQAWLMBA-RBMXBERWSA-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-[(2S)-octan-2-yl]oxy-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.4993 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.50658 281.0
[M+Na]+ 854.48852 279.1
[M-H]- 830.49202 283.6
[M+NH4]+ 849.53312 287.2
[M+K]+ 870.46246 269.5
[M+H-H2O]+ 814.49656 259.2
[M+HCOO]- 876.49750 227.6
[M+CH3COO]- 890.51315 316.3
[M+Na-2H]- 852.47397 319.5
[M]+ 831.49875 323.9
[M]- 831.49985 323.9
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.