CID 476724

Hlvealyl

Structural Information

Molecular Formula
C46H72N10O12
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)N
InChI
InChI=1S/C46H72N10O12/c1-23(2)16-33(42(63)54-35(19-28-10-12-30(57)13-11-28)43(64)55-36(46(67)68)18-25(5)6)52-39(60)27(9)50-41(62)32(14-15-37(58)59)51-45(66)38(26(7)8)56-44(65)34(17-24(3)4)53-40(61)31(47)20-29-21-48-22-49-29/h10-13,21-27,31-36,38,57H,14-20,47H2,1-9H3,(H,48,49)(H,50,62)(H,51,66)(H,52,60)(H,53,61)(H,54,63)(H,55,64)(H,56,65)(H,58,59)(H,67,68)/t27-,31-,32-,33-,34-,35-,36-,38-/m0/s1
InChIKey
UOPZDRJTBGQYPK-KWAUKJEASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

956.53314 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.54042 310.5
[M+Na]+ 979.52236 304.5
[M-H]- 955.52586 317.4
[M+NH4]+ 974.56696 311.9
[M+K]+ 995.49630 301.5
[M+H-H2O]+ 939.53040 284.3
[M+HCOO]- 1001.5313 311.0
[M+CH3COO]- 1015.5470 312.5
[M+Na-2H]- 977.50781 346.0
[M]+ 956.53259 350.7
[M]- 956.53369 350.7
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

patents stripe