CID 3010967

Methotrexate(.gamma.)-glycine-tris-dipalmitate

Structural Information

Molecular Formula
C58H94N10O10
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C58H94N10O10/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-50(72)77-42-58(41-69,43-78-51(73)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)67-49(71)39-61-48(70)37-36-47(56(75)76)64-55(74)44-32-34-46(35-33-44)68(3)40-45-38-62-54-52(63-45)53(59)65-57(60)66-54/h32-35,38,47,69H,4-31,36-37,39-43H2,1-3H3,(H,61,70)(H,64,74)(H,67,71)(H,75,76)(H4,59,60,62,65,66)/t47-/m0/s1
InChIKey
LZENDJPSOPLBDX-MFERNQICSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[2-[[1-hexadecanoyloxy-2-(hexadecanoyloxymethyl)-3-hydroxypropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1090.7155 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.7228 328.0
[M+Na]+ 1113.7047 328.6
[M-H]- 1089.7082 323.6
[M+NH4]+ 1108.7493 327.5
[M+K]+ 1129.6787 315.1
[M+H-H2O]+ 1073.7128 304.0
[M+HCOO]- 1135.7137 327.0
[M+CH3COO]- 1149.7294 359.2
[M+Na-2H]- 1111.6902 351.8
[M]+ 1090.7150 355.5
[M]- 1090.7160 355.5
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.