CID 456144

Nsc341076

Structural Information

Molecular Formula
C30H36N10O11
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)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C30H36N10O11/c1-40(13-15-12-33-25-23(34-15)24(31)38-30(32)39-25)16-4-2-14(3-5-16)26(45)37-19(29(50)51)7-10-21(42)35-17(27(46)47)6-9-20(41)36-18(28(48)49)8-11-22(43)44/h2-5,12,17-19H,6-11,13H2,1H3,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,33,38,39)/t17-,18-,19-/m0/s1
InChIKey
SBFRVUOTZGQNGW-FHWLQOOXSA-N
Compound name
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

253
References

0
Patents

712.25653 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.26381 252.1
[M+Na]+ 735.24575 250.2
[M-H]- 711.24925 248.7
[M+NH4]+ 730.29035 252.0
[M+K]+ 751.21969 242.4
[M+H-H2O]+ 695.25379 229.5
[M+HCOO]- 757.25473 253.0
[M+CH3COO]- 771.27038 256.2
[M+Na-2H]- 733.23120 275.8
[M]+ 712.25598 283.5
[M]- 712.25708 283.5
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.