CID 5494836

Ind(8)-c(o)c2c(o)glcp

Structural Information

Molecular Formula
C52H69N5O12
SMILES
CC1(OCC(O1)[C@@H]2[C@@H]([C@H]3C(O2)OC(O3)(C)C)OC(=O)CCC(=O)O[C@@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)CN7CCN(C[C@H]7C(=O)NC(C)(C)C)CC8=CN=CC=C8)C
InChI
InChI=1S/C52H69N5O12/c1-50(2,3)55-48(62)38-30-56(28-33-16-13-21-53-27-33)22-23-57(38)29-36(25-35(24-32-14-9-8-10-15-32)47(61)54-43-37-18-12-11-17-34(37)26-39(43)58)64-41(59)19-20-42(60)65-45-44(40-31-63-51(4,5)67-40)66-49-46(45)68-52(6,7)69-49/h8-18,21,27,35-36,38-40,43-46,49,58H,19-20,22-26,28-31H2,1-7H3,(H,54,61)(H,55,62)/t35-,36+,38+,39-,40?,43+,44-,45+,46+,49?/m1/s1
InChIKey
FZMABOHUFXPJHP-UMYLKKEPSA-N
Compound name
1-O-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-O-[(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.49426 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.50154 278.5
[M+Na]+ 978.48348 280.9
[M-H]- 954.48698 281.3
[M+NH4]+ 973.52808 281.7
[M+K]+ 994.45742 285.6
[M+H-H2O]+ 938.49152 266.7
[M+HCOO]- 1000.4925 282.2
[M+CH3COO]- 1014.5081 284.7
[M+Na-2H]- 976.46893 291.9
[M]+ 955.49371 302.8
[M]- 955.49481 302.8
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.