CID 471405

Ac-leu-asn-(2s,3s)-ahpba-pro-ile-val-ome

Structural Information

Molecular Formula
C39H61N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([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/C39H61N7O10/c1-9-23(6)32(37(53)44-31(22(4)5)39(55)56-8)45-36(52)29-16-13-17-46(29)38(54)33(49)26(19-25-14-11-10-12-15-25)42-35(51)28(20-30(40)48)43-34(50)27(18-21(2)3)41-24(7)47/h10-12,14-15,21-23,26-29,31-33,49H,9,13,16-20H2,1-8H3,(H2,40,48)(H,41,47)(H,42,51)(H,43,50)(H,44,53)(H,45,52)/t23-,26-,27-,28-,29-,31-,32-,33-/m0/s1
InChIKey
PDOLDBMEFQHPDC-YPFKWVPYSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

787.448 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.45528 276.0
[M+Na]+ 810.43722 273.6
[M-H]- 786.44072 282.3
[M+NH4]+ 805.48182 278.7
[M+K]+ 826.41116 269.5
[M+H-H2O]+ 770.44526 252.8
[M+HCOO]- 832.44620 279.0
[M+CH3COO]- 846.46185 310.4
[M+Na-2H]- 808.42267 309.9
[M]+ 787.44745 317.5
[M]- 787.44855 317.5
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.