CID 506726

(6s)-6-acetamido-3-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-ethyl-3-hydroxy-2,3-dioxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-5-oxo-nonanedioic acid

Structural Information

Molecular Formula
C33H53N5O13
SMILES
CC[C@@H](C(=O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(CC(=O)[C@H](CCC(=O)O)NC(=O)C)CC(=O)O
InChI
InChI=1S/C33H53N5O13/c1-9-20(28(45)33(50)51)35-30(47)22(12-15(2)3)36-31(48)26(16(4)5)38-32(49)27(17(6)7)37-29(46)19(14-25(43)44)13-23(40)21(34-18(8)39)10-11-24(41)42/h15-17,19-22,26-27H,9-14H2,1-8H3,(H,34,39)(H,35,47)(H,36,48)(H,37,46)(H,38,49)(H,41,42)(H,43,44)(H,50,51)/t19?,20-,21-,22-,26-,27-/m0/s1
InChIKey
OBNVAIITNALGOR-YUQXCVLESA-N
Compound name
(6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxononanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.364 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.37128 253.2
[M+Na]+ 750.35322 248.2
[M-H]- 726.35672 260.3
[M+NH4]+ 745.39782 255.2
[M+K]+ 766.32716 241.6
[M+H-H2O]+ 710.36126 232.9
[M+HCOO]- 772.36220 256.2
[M+CH3COO]- 786.37785 295.9
[M+Na-2H]- 748.33867 291.4
[M]+ 727.36345 289.3
[M]- 727.36455 289.3
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.