CID 135618567

5-me-thf(glu)5

Structural Information

Molecular Formula
C40H53N11O18
SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N(C(=O)CC[C@@H](C(=O)O)N)[C@](C(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)(C(=O)CC[C@@H](C(=O)O)N)C(=O)OC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H4,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,40+/m0/s1
InChIKey
WNRFVFOPCUPRFK-JPUKBXPDSA-N
Compound name
(2S,6R,11S)-2,11-diamino-6-[[(4S)-4-amino-4-carboxybutanoyl]-[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-6-[(4S)-4-amino-4-carboxybutanoyl]oxycarbonyl-7-(carboxymethyl)-5,8-dioxododecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

975.357 Da
Monoisotopic Mass

-14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.36428 283.8
[M+Na]+ 998.34622 275.0
[M-H]- 974.34972 284.7
[M+NH4]+ 993.39082 281.8
[M+K]+ 1014.3202 270.0
[M+H-H2O]+ 958.35426 258.3
[M+HCOO]- 1020.3552 281.8
[M+CH3COO]- 1034.3709 284.1
[M+Na-2H]- 996.33167 313.5
[M]+ 975.35645 304.0
[M]- 975.35755 304.0
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

patents stripe