CID 3008539

1-[[(2s)-3-cyclohexyl-2-[[(2s,3r)-2-[[(2s)-2-[[(2r)-5-hydroxy-2-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)oxyamino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H60N6O15
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C38H60N6O15/c1-5-21(4)31(36(56)41-25(18-22-9-7-6-8-10-22)35(55)43-38(15-16-38)37(57)58)42-33(53)24(17-20(2)3)40-32(52)23(11-12-27(45)46)39-34(54)26(19-29(49)50)44-59-30(51)14-13-28(47)48/h20-26,31,44H,5-19H2,1-4H3,(H,39,54)(H,40,52)(H,41,56)(H,42,53)(H,43,55)(H,45,46)(H,47,48)(H,49,50)(H,57,58)/t21-,23-,24+,25+,26+,31+/m1/s1
InChIKey
CQMRUZQXHIJFBJ-BTQVMWDZSA-N
Compound name
1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.4117 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.41898 253.4
[M+Na]+ 863.40092 249.5
[M-H]- 839.40442 259.0
[M+NH4]+ 858.44552 254.7
[M+K]+ 879.37486 244.3
[M+H-H2O]+ 823.40896 229.7
[M+HCOO]- 885.40990 255.7
[M+CH3COO]- 899.42555 258.8
[M+Na-2H]- 861.38637 292.4
[M]+ 840.41115 280.3
[M]- 840.41225 280.3
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.