CID 476137

Schembl11053222

Structural Information

Molecular Formula
C26H35N11O7
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C26H35N11O7/c1-43-13-6-4-12(5-7-13)9-15(35-22(39)14(27)3-2-8-31-26(29)30)23(40)36-16-18(38)24(44-19(16)25(41)42)37-11-34-17-20(28)32-10-33-21(17)37/h4-7,10-11,14-16,18-19,24,38H,2-3,8-9,27H2,1H3,(H,35,39)(H,36,40)(H,41,42)(H2,28,32,33)(H4,29,30,31)/t14-,15-,16-,18+,19-,24+/m0/s1
InChIKey
XLSZQGUABGZMOQ-KAUBEESZSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

613.2721 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.27938 243.4
[M+Na]+ 636.26132 244.8
[M-H]- 612.26482 238.4
[M+NH4]+ 631.30592 244.6
[M+K]+ 652.23526 247.9
[M+H-H2O]+ 596.26936 224.3
[M+HCOO]- 658.27030 245.5
[M+CH3COO]- 672.28595 248.9
[M+Na-2H]- 634.24677 260.8
[M]+ 613.27155 272.9
[M]- 613.27265 272.9
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

patents stripe