CID 456145

73610-81-8

Structural Information

Molecular Formula
C35H43N11O14
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=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)C(=O)O
InChI
InChI=1S/C35H43N11O14/c1-46(15-17-14-38-29-27(39-17)28(36)44-35(37)45-29)18-4-2-16(3-5-18)30(52)43-22(34(59)60)8-12-25(49)41-20(32(55)56)6-10-23(47)40-19(31(53)54)7-11-24(48)42-21(33(57)58)9-13-26(50)51/h2-5,14,19-22H,6-13,15H2,1H3,(H,40,47)(H,41,49)(H,42,48)(H,43,52)(H,50,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,36,37,38,44,45)/t19-,20-,21-,22-/m0/s1
InChIKey
UORBZCNWEGKEOP-CMOCDZPBSA-N
Compound name
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

841.2991 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.30638 273.2
[M+Na]+ 864.28832 268.1
[M-H]- 840.29182 271.9
[M+NH4]+ 859.33292 272.4
[M+K]+ 880.26226 261.5
[M+H-H2O]+ 824.29636 249.1
[M+HCOO]- 886.29730 272.8
[M+CH3COO]- 900.31295 275.4
[M+Na-2H]- 862.27377 300.2
[M]+ 841.29855 302.9
[M]- 841.29965 302.9
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.