CID 482208

1-({1-[2-(2-{(2r)-2-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]-4-carboxybutanoylamino}(2s)-2-cyclohexylacetylamino)(2s)-3-methylbutanoyl](2r,4r)-4-(2-naphthylmethoxy)pyrrolidin-2-yl}carbonylamino)cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C44H58N6O13
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](C5CCCCC5)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H58N6O13/c1-24(2)36(42(60)50-22-30(20-33(50)40(58)49-44(17-18-44)43(61)62)63-23-26-13-14-27-9-7-8-12-29(27)19-26)47-41(59)37(28-10-5-4-6-11-28)48-38(56)31(15-16-34(52)53)46-39(57)32(21-35(54)55)45-25(3)51/h7-9,12-14,19,24,28,30-33,36-37H,4-6,10-11,15-18,20-23H2,1-3H3,(H,45,51)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,52,53)(H,54,55)(H,61,62)/t30-,31-,32+,33-,36+,37+/m1/s1
InChIKey
AQRHQSKVTIGQPC-IFFAPOMRSA-N
Compound name
1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

878.4062 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.41348 265.6
[M+Na]+ 901.39542 266.2
[M-H]- 877.39892 270.7
[M+NH4]+ 896.44002 268.3
[M+K]+ 917.36936 261.1
[M+H-H2O]+ 861.40346 240.2
[M+HCOO]- 923.40440 268.9
[M+CH3COO]- 937.42005 271.7
[M+Na-2H]- 899.38087 296.9
[M]+ 878.40565 297.7
[M]- 878.40675 297.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.