CID 129909024

Chembl5200139

Structural Information

Molecular Formula
C52H93N7O14
SMILES
CC(C)CCCCCCCC[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)O
InChI
InChI=1S/C52H93N7O14/c1-29(2)19-17-15-13-14-16-18-20-35(60)27-42(61)53-36(21-22-43(62)63)46(66)54-37(23-30(3)4)47(67)56-39(25-32(7)8)50(70)59-45(34(11)12)51(71)57-40(28-44(64)65)49(69)55-38(24-31(5)6)48(68)58-41(52(72)73)26-33(9)10/h29-41,45,60H,13-28H2,1-12H3,(H,53,61)(H,54,66)(H,55,69)(H,56,67)(H,57,71)(H,58,68)(H,59,70)(H,62,63)(H,64,65)(H,72,73)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
InChIKey
PAZKHQIXNLWTPW-JIXKVBNCSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(3R)-3-hydroxy-12-methyltridecanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1039.6781 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.6854 317.0
[M+Na]+ 1062.6673 308.8
[M-H]- 1038.6708 326.5
[M+NH4]+ 1057.7119 318.1
[M+K]+ 1078.6413 302.3
[M+H-H2O]+ 1022.6754 293.5
[M+HCOO]- 1084.6763 317.4
[M+CH3COO]- 1098.6920 345.6
[M+Na-2H]- 1060.6528 360.2
[M]+ 1039.6776 352.8
[M]- 1039.6786 352.8
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.