CID 471411

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

Structural Information

Molecular Formula
C34H52N6O9
SMILES
CC[C@H](C)[C@@H](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/C34H52N6O9/c1-7-20(4)28(34(48)49-6)39-32(46)26-14-11-15-40(26)33(47)29(43)23(17-22-12-9-8-10-13-22)37-31(45)25(18-27(35)42)38-30(44)24(16-19(2)3)36-21(5)41/h8-10,12-13,19-20,23-26,28-29,43H,7,11,14-18H2,1-6H3,(H2,35,42)(H,36,41)(H,37,45)(H,38,44)(H,39,46)/t20-,23-,24-,25-,26-,28-,29-/m0/s1
InChIKey
XETYVTIXLYJJFF-NMVUUJPQSA-N
Compound name
methyl (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-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.3796 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.38688 256.2
[M+Na]+ 711.36882 255.5
[M-H]- 687.37232 260.4
[M+NH4]+ 706.41342 258.9
[M+K]+ 727.34276 251.4
[M+H-H2O]+ 671.37686 234.2
[M+HCOO]- 733.37780 259.7
[M+CH3COO]- 747.39345 290.1
[M+Na-2H]- 709.35427 286.4
[M]+ 688.37905 293.9
[M]- 688.38015 293.9
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.