CID 497583

1-[[(2s)-5-hydroxy-2-[[(2s)-5-hydroxy-2-[[(2s)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C24H36N4O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(CC1)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C24H36N4O12/c1-12(2)11-15(25-16(29)5-8-19(34)35)21(37)26-13(3-6-17(30)31)20(36)27-14(4-7-18(32)33)22(38)28-24(9-10-24)23(39)40/h12-15H,3-11H2,1-2H3,(H,25,29)(H,26,37)(H,27,36)(H,28,38)(H,30,31)(H,32,33)(H,34,35)(H,39,40)/t13-,14-,15-/m0/s1
InChIKey
XLUVWVONKSRZPY-KKUMJFAQSA-N
Compound name
1-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.233 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.24028 214.1
[M+Na]+ 595.22222 226.0
[M-H]- 571.22572 229.7
[M+NH4]+ 590.26682 226.0
[M+K]+ 611.19616 220.8
[M+H-H2O]+ 555.23026 215.1
[M+HCOO]- 617.23120 194.9
[M+CH3COO]- 631.24685 259.0
[M+Na-2H]- 593.20767 235.8
[M]+ 572.23245 211.1
[M]- 572.23355 211.1
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.