CID 129909117

Chembl5176447

Structural Information

Molecular Formula
C53H95N7O14
SMILES
CCC(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/C53H95N7O14/c1-13-35(12)20-18-16-14-15-17-19-21-36(61)28-43(62)54-37(22-23-44(63)64)47(67)55-38(24-30(2)3)48(68)57-40(26-32(6)7)51(71)60-46(34(10)11)52(72)58-41(29-45(65)66)50(70)56-39(25-31(4)5)49(69)59-42(53(73)74)27-33(8)9/h30-42,46,61H,13-29H2,1-12H3,(H,54,62)(H,55,67)(H,56,70)(H,57,68)(H,58,72)(H,59,69)(H,60,71)(H,63,64)(H,65,66)(H,73,74)/t35?,36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
InChIKey
SRELWLIXVUCWPA-UFNABWCNSA-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-methyltetradecanoyl]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

1053.6937 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.7010 319.3
[M+Na]+ 1076.6829 311.1
[M-H]- 1052.6864 328.9
[M+NH4]+ 1071.7275 320.4
[M+K]+ 1092.6569 304.6
[M+H-H2O]+ 1036.6910 295.7
[M+HCOO]- 1098.6919 319.7
[M+CH3COO]- 1112.7076 347.4
[M+Na-2H]- 1074.6684 362.6
[M]+ 1053.6932 355.0
[M]- 1053.6942 355.0
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.