CID 455663

Valyl-[2(r or s)-amino-2-(3,5-dihydroxyphenyl)acetic acid]-leucyl-[3(s)-amino-2-oxo-4-phenylbutyric acid]-valyl-valyl-aspartic acid, diastereomer of rpi-856b

Structural Information

Molecular Formula
C43H61N7O13
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)C(C2=CC(=CC(=C2)O)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C43H61N7O13/c1-20(2)14-29(46-41(60)35(50-38(57)32(44)21(3)4)25-16-26(51)18-27(52)17-25)37(56)45-28(15-24-12-10-9-11-13-24)36(55)42(61)49-34(23(7)8)40(59)48-33(22(5)6)39(58)47-30(43(62)63)19-31(53)54/h9-13,16-18,20-23,28-30,32-35,51-52H,14-15,19,44H2,1-8H3,(H,45,56)(H,46,60)(H,47,58)(H,48,59)(H,49,61)(H,50,57)(H,53,54)(H,62,63)/t28-,29-,30-,32-,33-,34-,35?/m0/s1
InChIKey
FXQIFOQIICEJDA-PJSZXLMASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

883.43274 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.44002 295.3
[M+Na]+ 906.42196 291.1
[M-H]- 882.42546 304.8
[M+NH4]+ 901.46656 298.1
[M+K]+ 922.39590 285.5
[M+H-H2O]+ 866.43000 270.9
[M+HCOO]- 928.43094 297.9
[M+CH3COO]- 942.44659 299.9
[M+Na-2H]- 904.40741 337.0
[M]+ 883.43219 338.2
[M]- 883.43329 338.2
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.