CID 135403827

Triglu-5-formyl-tetrahydrofolate

Structural Information

Molecular Formula
C30H37N9O13
SMILES
C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1
InChIKey
ZLOMJLIQXBKNHU-VJANTYMQSA-N
Compound name
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.2511 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.25838 247.1
[M+Na]+ 754.24032 243.4
[M-H]- 730.24382 242.2
[M+NH4]+ 749.28492 245.7
[M+K]+ 770.21426 236.8
[M+H-H2O]+ 714.24836 224.9
[M+HCOO]- 776.24930 246.9
[M+CH3COO]- 790.26495 250.3
[M+Na-2H]- 752.22577 268.6
[M]+ 731.25055 269.1
[M]- 731.25165 269.1
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.