CID 474703

Pamitoyl-tvsyel

Structural Information

Molecular Formula
C48H80N6O13
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C48H80N6O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(58)53-42(32(6)56)47(65)54-41(31(4)5)46(64)52-38(29-55)45(63)50-36(28-33-21-23-34(57)24-22-33)44(62)49-35(25-26-40(59)60)43(61)51-37(48(66)67)27-30(2)3/h21-24,30-32,35-38,41-42,55-57H,7-20,25-29H2,1-6H3,(H,49,62)(H,50,63)(H,51,61)(H,52,64)(H,53,58)(H,54,65)(H,59,60)(H,66,67)/t32-,35+,36+,37+,38+,41+,42+/m1/s1
InChIKey
FHBNMZSVLUHELL-AEDRGWAKSA-N
Compound name
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.5783 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.58558 300.1
[M+Na]+ 971.56752 295.8
[M-H]- 947.57102 306.3
[M+NH4]+ 966.61212 301.7
[M+K]+ 987.54146 289.6
[M+H-H2O]+ 931.57556 277.1
[M+HCOO]- 993.57650 301.6
[M+CH3COO]- 1007.5922 331.4
[M+Na-2H]- 969.55297 339.5
[M]+ 948.57775 334.5
[M]- 948.57885 334.5
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.