CID 501772

Phch2ch2co-leu-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C41H60N6O7
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C41H60N6O7/c1-7-27(6)35(40(53)45-34(26(4)5)37(42)50)46-39(52)32-19-14-22-47(32)41(54)36(49)30(24-29-17-12-9-13-18-29)44-38(51)31(23-25(2)3)43-33(48)21-20-28-15-10-8-11-16-28/h8-13,15-18,25-27,30-32,34-36,49H,7,14,19-24H2,1-6H3,(H2,42,50)(H,43,48)(H,44,51)(H,45,53)(H,46,52)/t27-,30+,31+,32?,34+,35+,36+/m1/s1
InChIKey
ZHXVIZDPZDPJGH-HMBQKLDCSA-N
Compound name
N-[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.45233 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.45961 271.3
[M+Na]+ 771.44155 273.1
[M-H]- 747.44505 276.8
[M+NH4]+ 766.48615 275.2
[M+K]+ 787.41549 267.5
[M+H-H2O]+ 731.44959 247.8
[M+HCOO]- 793.45053 275.7
[M+CH3COO]- 807.46618 301.8
[M+Na-2H]- 769.42700 302.5
[M]+ 748.45178 316.0
[M]- 748.45288 316.0
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.