CID 135398724

Chebi:28010

Structural Information

Molecular Formula
C30H37N9O13
SMILES
C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=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)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)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/h1-4,13,15,17-19,33H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,32,37,38,46)/t15-,17+,18+,19+/m1/s1
InChIKey
UEASZQUTJQWRPJ-BVBHFADKSA-N
Compound name
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methyl-formylamino]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 246.0
[M+Na]+ 754.240318 241.8
[M-H]- 730.243824 241.6
[M+NH4]+ 749.284923 244.7
[M+K]+ 770.214258 235.5
[M+H-H2O]+ 714.248360 223.2
[M+HCOO]- 776.249301 245.8
[M+CH3COO]- 790.264951 249.3
[M+Na-2H]- 752.225766 268.0
[M]+ 731.25055142 269.5
[M]- 731.25164858 269.5
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.