CID 5494834

(3r)-3-{n-[(1s)-1-(n-{(1s)-2-[(2s)-2-(n-{[((1s)-1-phenylethyl)amino]-n-propylcarbonylamino}carbamoyl)pyrrolidinyl]-1-(methylethyl)-2-oxoethyl}carbamoyl)-2-methylbutyl]-n-hydroxycarbamoyl}-3-(3-carboxypropanoylamino)propanoic acid

Structural Information

Molecular Formula
C36H55N7O11
SMILES
CCCN(C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)O)O
InChI
InChI=1S/C36H55N7O11/c1-7-18-42(36(53)37-23(6)24-13-10-9-11-14-24)40-32(49)26-15-12-19-41(26)35(52)30(21(3)4)39-33(50)31(22(5)8-2)43(54)34(51)25(20-29(47)48)38-27(44)16-17-28(45)46/h9-11,13-14,21-23,25-26,30-31,54H,7-8,12,15-20H2,1-6H3,(H,37,53)(H,38,44)(H,39,50)(H,40,49)(H,45,46)(H,47,48)/t22-,23-,25+,26-,30-,31-/m0/s1
InChIKey
ZSRILGHLFDVODT-WGAMHZMDSA-N
Compound name
(3R)-3-(3-carboxypropanoylamino)-4-[hydroxy-[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[[(1S)-1-phenylethyl]carbamoyl-propylamino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.39594 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.40322 268.4
[M+Na]+ 784.38516 265.7
[M-H]- 760.38866 273.9
[M+NH4]+ 779.42976 270.8
[M+K]+ 800.35910 262.0
[M+H-H2O]+ 744.39320 245.6
[M+HCOO]- 806.39414 271.2
[M+CH3COO]- 820.40979 304.2
[M+Na-2H]- 782.37061 301.1
[M]+ 761.39539 306.8
[M]- 761.39649 306.8
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.