CID 15953877

127231-47-4

Structural Information

Molecular Formula
C34H54N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@@H]1CCCN1CC([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChI
InChI=1S/C34H54N6O8/c1-7-21(4)30(34(47)48-6)39-33(46)27-14-11-15-40(27)19-28(42)24(17-23-12-9-8-10-13-23)37-32(45)26(18-29(35)43)38-31(44)25(16-20(2)3)36-22(5)41/h8-10,12-13,20-21,24-28,30,42H,7,11,14-19H2,1-6H3,(H2,35,43)(H,36,41)(H,37,45)(H,38,44)(H,39,46)/t21-,24-,25-,26-,27-,28?,30-/m0/s1
InChIKey
MRGMYFNMOQANPK-KCILXPHISA-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-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.4003 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.40758 256.0
[M+Na]+ 697.38952 256.2
[M-H]- 673.39302 259.5
[M+NH4]+ 692.43412 252.4
[M+K]+ 713.36346 252.1
[M+H-H2O]+ 657.39756 234.3
[M+HCOO]- 719.39850 219.0
[M+CH3COO]- 733.41415 288.3
[M+Na-2H]- 695.37497 285.8
[M]+ 674.39975 293.2
[M]- 674.40085 293.2
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.