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
2
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]+ 732.258376 247.1
[M+Na]+ 754.240318 243.4
[M-H]- 730.243824 242.2
[M+NH4]+ 749.284923 245.7
[M+K]+ 770.214258 236.8
[M+H-H2O]+ 714.248360 224.9
[M+HCOO]- 776.249301 246.9
[M+CH3COO]- 790.264951 250.3
[M+Na-2H]- 752.225766 268.6
[M]+ 731.25055142 269.1
[M]- 731.25164858 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.