CID 454060

(ac)hmtlnf

Structural Information

Molecular Formula
C36H53N9O10S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CN=CN2)NC(=O)C)O
InChI
InChI=1S/C36H53N9O10S/c1-19(2)13-25(32(50)42-27(16-29(37)48)34(52)44-28(36(54)55)14-22-9-7-6-8-10-22)43-35(53)30(20(3)46)45-31(49)24(11-12-56-5)41-33(51)26(40-21(4)47)15-23-17-38-18-39-23/h6-10,17-20,24-28,30,46H,11-16H2,1-5H3,(H2,37,48)(H,38,39)(H,40,47)(H,41,51)(H,42,50)(H,43,53)(H,44,52)(H,45,49)(H,54,55)/t20-,24+,25+,26+,27+,28+,30+/m1/s1
InChIKey
HLXKDPBRMRFSEO-ROALQCOISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

803.3636 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.37088 276.6
[M+Na]+ 826.35282 275.4
[M-H]- 802.35632 280.9
[M+NH4]+ 821.39742 279.3
[M+K]+ 842.32676 271.9
[M+H-H2O]+ 786.36086 253.4
[M+HCOO]- 848.36180 279.4
[M+CH3COO]- 862.37745 281.8
[M+Na-2H]- 824.33827 307.8
[M]+ 803.36305 321.3
[M]- 803.36415 321.3
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.