CID 49768259

2-[(2r)-3-[[(1s)-1-[[(1s)-1-[(2s)-2-[[chloromethoxycarbonyl(propyl)amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-[[(2s)-5-hydroxy-2-(methoxycarbonylamino)-5-oxo-pentanoyl]amino]-3-oxo-propyl]propanedioic acid

Structural Information

Molecular Formula
C33H52ClN7O15
SMILES
CCCN(C(=O)OCCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OC
InChI
InChI=1S/C33H52ClN7O15/c1-7-12-41(33(54)56-15-34)39-27(46)21-9-8-13-40(21)29(48)24(17(4)5)38-28(47)23(16(2)3)37-26(45)20(14-18(30(49)50)31(51)52)35-25(44)19(10-11-22(42)43)36-32(53)55-6/h16-21,23-24H,7-15H2,1-6H3,(H,35,44)(H,36,53)(H,37,45)(H,38,47)(H,39,46)(H,42,43)(H,49,50)(H,51,52)/t19-,20+,21-,23-,24-/m0/s1
InChIKey
KJJZQWKWSXEBSJ-DTVVZGISSA-N
Compound name
2-[(2R)-2-[[(2S)-4-carboxy-2-(methoxycarbonylamino)butanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[chloromethoxycarbonyl(propyl)amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.321 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.32828 251.9
[M+Na]+ 844.31022 245.4
[M-H]- 820.31372 257.5
[M+NH4]+ 839.35482 252.8
[M+K]+ 860.28416 243.2
[M+H-H2O]+ 804.31826 230.4
[M+HCOO]- 866.31920 253.7
[M+CH3COO]- 880.33485 306.9
[M+Na-2H]- 842.29567 286.2
[M]+ 821.32045 281.6
[M]- 821.32155 281.6
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.