CID 451794

Methyl (2s)-2-[[(2s,3s)-2-[[(2s)-1-[(3s)-3-[[(2s)-2-[[(2s)-2-acetamido-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-2-hydroxy-5-methyl-hexyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C36H65N7O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1CC([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChI
InChI=1S/C36H65N7O9/c1-11-22(8)31(35(50)41-30(21(6)7)36(51)52-10)42-34(49)27-13-12-14-43(27)18-28(45)24(15-19(2)3)39-33(48)26(17-29(37)46)40-32(47)25(16-20(4)5)38-23(9)44/h19-22,24-28,30-31,45H,11-18H2,1-10H3,(H2,37,46)(H,38,44)(H,39,48)(H,40,47)(H,41,50)(H,42,49)/t22-,24-,25-,26-,27-,28?,30-,31-/m0/s1
InChIKey
AZFPWNIFAYCRMG-AUSHBMHSSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-5-methylhexyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

739.4844 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.49168 269.3
[M+Na]+ 762.47362 266.4
[M-H]- 738.47712 274.5
[M+NH4]+ 757.51822 271.7
[M+K]+ 778.44756 262.8
[M+H-H2O]+ 722.48166 247.8
[M+HCOO]- 784.48260 272.1
[M+CH3COO]- 798.49825 304.6
[M+Na-2H]- 760.45907 303.4
[M]+ 739.48385 308.4
[M]- 739.48495 308.4
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.