CID 5277572

Azt-tuftsin cojugate

Structural Information

Molecular Formula
C31H51N13O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)N)N=[N+]=[N-]
InChI
InChI=1S/C31H51N13O9/c1-16-14-44(31(51)40-25(16)46)23-13-20(41-42-36)22(53-23)15-52-29(50)19(8-5-11-37-30(34)35)39-26(47)21-9-6-12-43(21)28(49)18(7-3-4-10-32)38-27(48)24(33)17(2)45/h14,17-24,45H,3-13,15,32-33H2,1-2H3,(H,38,48)(H,39,47)(H4,34,35,37)(H,40,46,51)/t17-,18+,19+,20+,21+,22-,23-,24+/m1/s1
InChIKey
SGUXCUGIMOEXQX-RELSDLIOSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.39325 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.40053 266.9
[M+Na]+ 772.38247 264.0
[M-H]- 748.38597 266.2
[M+NH4]+ 767.42707 268.7
[M+K]+ 788.35641 270.6
[M+H-H2O]+ 732.39051 248.7
[M+HCOO]- 794.39145 268.9
[M+CH3COO]- 808.40710 271.5
[M+Na-2H]- 770.36792 302.2
[M]+ 749.39270 306.6
[M]- 749.39380 306.6
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.