CID 15953879

127231-51-0

Structural Information

Molecular Formula
C31H56N6O8
SMILES
CC[C@H](C)[C@@H](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/C31H56N6O8/c1-9-19(6)27(31(44)45-8)36-30(43)24-11-10-12-37(24)16-25(39)21(13-17(2)3)34-29(42)23(15-26(32)40)35-28(41)22(14-18(4)5)33-20(7)38/h17-19,21-25,27,39H,9-16H2,1-8H3,(H2,32,40)(H,33,38)(H,34,42)(H,35,41)(H,36,43)/t19-,21-,22-,23-,24-,25?,27-/m0/s1
InChIKey
IEPNUSNRWKGSSK-TURJTIEBSA-N
Compound name
methyl (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-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.41595 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.42323 235.7
[M+Na]+ 663.40517 254.9
[M-H]- 639.40867 254.3
[M+NH4]+ 658.44977 253.0
[M+K]+ 679.37911 250.5
[M+H-H2O]+ 623.41321 239.4
[M+HCOO]- 685.41415 211.8
[M+CH3COO]- 699.42980 284.1
[M+Na-2H]- 661.39062 280.3
[M]+ 640.41540 226.2
[M]- 640.41650 226.2
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.