CID 483325

(s)-2-[3-azido-5-(5-methyl-2,4-dioxo-tetrahydro-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-methoxy-phosphorylamino}-3-(1h-indol-3-yl)-propionic acid methyl ester

Structural Information

Molecular Formula
C23H30N7O8P
SMILES
CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC)OC)N=[N+]=[N-]
InChI
InChI=1S/C23H30N7O8P/c1-13-11-30(23(33)26-21(13)31)20-9-17(27-29-24)19(38-20)12-37-39(34,36-3)28-18(22(32)35-2)8-14-10-25-16-7-5-4-6-15(14)16/h4-7,10,13,17-20,25H,8-9,11-12H2,1-3H3,(H,28,34)(H,26,31,33)/t13?,17-,18-,19+,20+,39?/m0/s1
InChIKey
AELAFARTSMRTDZ-HYESQGSESA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.18933 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.19661 219.4
[M+Na]+ 586.17855 217.5
[M-H]- 562.18205 225.7
[M+NH4]+ 581.22315 220.1
[M+K]+ 602.15249 212.9
[M+H-H2O]+ 546.18659 211.6
[M+HCOO]- 608.18753 239.9
[M+CH3COO]- 622.20318 251.7
[M+Na-2H]- 584.16400 221.9
[M]+ 563.18878 217.2
[M]- 563.18988 217.2
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.