CID 507069

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

Structural Information

Molecular Formula
C39H62N6O14
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](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C39H62N6O14/c1-5-22(4)32(37(57)43-27(20-23-9-7-6-8-10-23)36(56)45-39(17-18-39)38(58)59)44-35(55)26(19-21(2)3)42-34(54)25(12-15-30(49)50)41-33(53)24(11-14-29(47)48)40-28(46)13-16-31(51)52/h21-27,32H,5-20H2,1-4H3,(H,40,46)(H,41,53)(H,42,54)(H,43,57)(H,44,55)(H,45,56)(H,47,48)(H,49,50)(H,51,52)(H,58,59)/t22-,24-,25+,26-,27-,32-/m0/s1
InChIKey
PWPNFUQYJNJBLG-UWIAJDIOSA-N
Compound name
1-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-4-carboxy-2-[[(2S)-4-carboxy-2-(3-carboxypropanoylamino)butanoyl]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

838.4324 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.43968 254.7
[M+Na]+ 861.42162 251.3
[M-H]- 837.42512 260.4
[M+NH4]+ 856.46622 256.3
[M+K]+ 877.39556 245.8
[M+H-H2O]+ 821.42966 230.9
[M+HCOO]- 883.43060 257.2
[M+CH3COO]- 897.44625 309.8
[M+Na-2H]- 859.40707 294.1
[M]+ 838.43185 283.3
[M]- 838.43295 283.3
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.