CID 501773

Phch2ch2co-asn-(2s, 3s)-ahpba-pro-gln-ile-nh2

Structural Information

Molecular Formula
C39H54N8O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C39H54N8O9/c1-3-23(2)33(35(42)52)46-36(53)26(17-18-30(40)48)44-38(55)29-15-10-20-47(29)39(56)34(51)27(21-25-13-8-5-9-14-25)45-37(54)28(22-31(41)49)43-32(50)19-16-24-11-6-4-7-12-24/h4-9,11-14,23,26-29,33-34,51H,3,10,15-22H2,1-2H3,(H2,40,48)(H2,41,49)(H2,42,52)(H,43,50)(H,44,55)(H,45,54)(H,46,53)/t23-,26+,27+,28+,29+,33+,34+/m1/s1
InChIKey
OPKIGDGWLXHAJE-VYHNOVTMSA-N
Compound name
(2S)-N-[(2S,3R)-1-amino-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(3-phenylpropanoylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.40137 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.40865 273.8
[M+Na]+ 801.39059 272.8
[M-H]- 777.39409 278.4
[M+NH4]+ 796.43519 276.7
[M+K]+ 817.36453 271.4
[M+H-H2O]+ 761.39863 249.6
[M+HCOO]- 823.39957 277.0
[M+CH3COO]- 837.41522 309.9
[M+Na-2H]- 799.37604 307.1
[M]+ 778.40082 315.6
[M]- 778.40192 315.6
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.