CID 6320490

Chembl387234

Structural Information

Molecular Formula
C47H76N12O15
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C47H76N12O15/c1-22(2)17-33(47(73)74)57-44(70)32(20-36(63)64)55-43(69)31(19-34(50)61)56-45(71)37(23(3)4)59-46(72)38(24(5)6)58-40(66)26(8)52-35(62)21-51-39(65)25(7)53-42(68)30(18-27-12-14-28(60)15-13-27)54-41(67)29(49)11-9-10-16-48/h12-15,22-26,29-33,37-38,60H,9-11,16-21,48-49H2,1-8H3,(H2,50,61)(H,51,65)(H,52,62)(H,53,68)(H,54,67)(H,55,69)(H,56,71)(H,57,70)(H,58,66)(H,59,72)(H,63,64)(H,73,74)/t25-,26-,29-,30-,31-,32-,33-,37-,38-/m0/s1
InChIKey
DJFDKOXAKRIUIZ-UQEWWEJOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1048.5553 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5626 324.5
[M+Na]+ 1071.5445 312.6
[M-H]- 1047.5480 332.9
[M+NH4]+ 1066.5891 323.8
[M+K]+ 1087.5185 313.1
[M+H-H2O]+ 1031.5526 298.3
[M+HCOO]- 1093.5535 322.5
[M+CH3COO]- 1107.5692 323.4
[M+Na-2H]- 1069.5300 370.4
[M]+ 1048.5548 351.8
[M]- 1048.5558 351.8
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.