CID 502998

Phch2ch2co-n-me-val-tbg-asp[1(s)-methylheptyloxy]-asp(cybu)-leu-oh

Structural Information

Molecular Formula
C46H73N5O11
SMILES
CCCCCC[C@H](C)OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C1(CCC1)C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C46H73N5O11/c1-11-12-13-15-19-30(6)62-35(53)27-32(39(54)50-38(46(44(60)61)24-18-25-46)42(57)48-33(43(58)59)26-28(2)3)47-41(56)37(45(7,8)9)49-40(55)36(29(4)5)51(10)34(52)23-22-31-20-16-14-17-21-31/h14,16-17,20-21,28-30,32-33,36-38H,11-13,15,18-19,22-27H2,1-10H3,(H,47,56)(H,48,57)(H,49,55)(H,50,54)(H,58,59)(H,60,61)/t30-,32-,33-,36-,37+,38+/m0/s1
InChIKey
SKGOVHGYSHPGQI-JYAODBNVSA-N
Compound name
1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]butanoyl]amino]-4-[(2S)-octan-2-yl]oxy-4-oxobutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.53064 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.53792 281.1
[M+Na]+ 894.51986 280.3
[M-H]- 870.52336 288.8
[M+NH4]+ 889.56446 284.2
[M+K]+ 910.49380 268.9
[M+H-H2O]+ 854.52790 258.4
[M+HCOO]- 916.52884 284.6
[M+CH3COO]- 930.54449 319.7
[M+Na-2H]- 892.50531 318.5
[M]+ 871.53009 320.4
[M]- 871.53119 320.4
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.