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]+ 774.47603 275.6
[M+Na]+ 796.45797 274.0
[M-H]- 772.46147 281.1
[M+NH4]+ 791.50257 278.4
[M+K]+ 812.43191 270.0
[M+H-H2O]+ 756.46601 252.6
[M+HCOO]- 818.46695 278.7
[M+CH3COO]- 832.48260 308.9
[M+Na-2H]- 794.44342 309.1
[M]+ 773.46820 317.1
[M]- 773.46930 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.