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]+ 732.25838 246.0
[M+Na]+ 754.24032 241.8
[M-H]- 730.24382 241.6
[M+NH4]+ 749.28492 244.7
[M+K]+ 770.21426 235.5
[M+H-H2O]+ 714.24836 223.2
[M+HCOO]- 776.24930 245.8
[M+CH3COO]- 790.26495 249.3
[M+Na-2H]- 752.22577 268.0
[M]+ 731.25055 269.5
[M]- 731.25165 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.