CID 502997

Phch2ch2co-n-me-val-tbg-asp(pyrrolidino)-asp(cybu)-leu-oh

Structural Information

Molecular Formula
C42H64N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C1(CCC1)C(=O)O)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C42H64N6O10/c1-25(2)23-29(39(55)56)44-38(54)34(42(40(57)58)19-14-20-42)46-35(51)28(24-31(50)48-21-12-13-22-48)43-37(53)33(41(5,6)7)45-36(52)32(26(3)4)47(8)30(49)18-17-27-15-10-9-11-16-27/h9-11,15-16,25-26,28-29,32-34H,12-14,17-24H2,1-8H3,(H,43,53)(H,44,54)(H,45,52)(H,46,51)(H,55,56)(H,57,58)/t28-,29-,32-,33+,34+/m0/s1
InChIKey
GOPUKMAJCQTZCP-TYMFJJTRSA-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-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.4684 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.47568 271.5
[M+Na]+ 835.45762 270.8
[M-H]- 811.46112 277.8
[M+NH4]+ 830.50222 274.3
[M+K]+ 851.43156 263.4
[M+H-H2O]+ 795.46566 247.6
[M+HCOO]- 857.46660 274.8
[M+CH3COO]- 871.48225 308.4
[M+Na-2H]- 833.44307 302.5
[M]+ 812.46785 309.3
[M]- 812.46895 309.3
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.