CID 480250

(2r)-2-[[(2r)-2-amino-5-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-5-oxo-pentanoyl]amino]-3-(1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C26H29N5O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CC[C@H](C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O)N
InChI
InChI=1S/C26H29N5O8/c1-14-12-31(26(37)30-23(14)33)21-8-6-16(39-21)13-38-22(32)9-7-18(27)24(34)29-20(25(35)36)10-15-11-28-19-5-3-2-4-17(15)19/h2-6,8,11-12,16,18,20-21,28H,7,9-10,13,27H2,1H3,(H,29,34)(H,35,36)(H,30,33,37)/t16-,18+,20+,21+/m0/s1
InChIKey
NWULIDZTSPFAJT-RCVZYCBYSA-N
Compound name
(2R)-2-[[(2R)-2-amino-5-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.2016 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.20888 221.3
[M+Na]+ 562.19082 223.1
[M-H]- 538.19432 225.9
[M+NH4]+ 557.23542 221.6
[M+K]+ 578.16476 221.5
[M+H-H2O]+ 522.19886 212.1
[M+HCOO]- 584.19980 233.4
[M+CH3COO]- 598.21545 247.4
[M+Na-2H]- 560.17627 215.9
[M]+ 539.20105 223.3
[M]- 539.20215 223.3
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.