CID 451792

Ac-leu-asn-(phe-hea-pro)-ile-val-ome

Structural Information

Molecular Formula
C39H63N7O9
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](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/C39H63N7O9/c1-9-24(6)34(38(53)44-33(23(4)5)39(54)55-8)45-37(52)30-16-13-17-46(30)21-31(48)27(19-26-14-11-10-12-15-26)42-36(51)29(20-32(40)49)43-35(50)28(18-22(2)3)41-25(7)47/h10-12,14-15,22-24,27-31,33-34,48H,9,13,16-21H2,1-8H3,(H2,40,49)(H,41,47)(H,42,51)(H,43,50)(H,44,53)(H,45,52)/t24-,27-,28-,29-,30-,31?,33-,34-/m0/s1
InChIKey
XXYFRPDUPYAGTR-ZZMNPQIZSA-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-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

773.46875 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.476026 275.6
[M+Na]+ 796.457968 274.0
[M-H]- 772.461474 281.1
[M+NH4]+ 791.502573 278.4
[M+K]+ 812.431908 270.0
[M+H-H2O]+ 756.466010 252.6
[M+HCOO]- 818.466951 278.7
[M+CH3COO]- 832.482601 308.9
[M+Na-2H]- 794.443416 309.1
[M]+ 773.46820142 317.1
[M]- 773.46929858 317.1
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.