CID 506730

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

Structural Information

Molecular Formula
C36H60N6O12
SMILES
CCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)[C@H](CCC(=O)O)NC(=O)C)CC(=O)O
InChI
InChI=1S/C36H60N6O12/c1-10-14-37-36(54)31(49)23(11-2)39-33(51)25(15-18(3)4)40-34(52)29(19(5)6)42-35(53)30(20(7)8)41-32(50)22(17-28(47)48)16-26(44)24(38-21(9)43)12-13-27(45)46/h18-20,22-25,29-30H,10-17H2,1-9H3,(H,37,54)(H,38,43)(H,39,51)(H,40,52)(H,41,50)(H,42,53)(H,45,46)(H,47,48)/t22-,23-,24-,25-,29-,30-/m0/s1
InChIKey
ZCLQUDNZNCJMES-OPXRDTOJSA-N
Compound name
(3S,6S)-6-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-(propylamino)pentan-3-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

768.42694 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.43422 265.6
[M+Na]+ 791.41616 260.6
[M-H]- 767.41966 272.6
[M+NH4]+ 786.46076 267.6
[M+K]+ 807.39010 254.1
[M+H-H2O]+ 751.42420 244.9
[M+HCOO]- 813.42514 268.3
[M+CH3COO]- 827.44079 306.8
[M+Na-2H]- 789.40161 305.2
[M]+ 768.42639 303.5
[M]- 768.42749 303.5
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.