CID 5470297

Hiv-1 integrase inhibitor 7

Structural Information

Molecular Formula
C30H26O16
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C(=O)O)OC(=O)C
InChI
InChI=1S/C30H26O16/c1-15(31)41-21-9-5-19(13-23(21)43-17(3)33)7-11-25(35)45-27(29(37)38)28(30(39)40)46-26(36)12-8-20-6-10-22(42-16(2)32)24(14-20)44-18(4)34/h5-14,27-28H,1-4H3,(H,37,38)(H,39,40)/b11-7+,12-8+/t27-,28-/m1/s1
InChIKey
RMUUAKSNUFVKKT-PMTCXZIRSA-N
Compound name
(2R,3R)-2,3-bis[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

883
Patents

642.1221 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.12938 234.6
[M+Na]+ 665.11132 245.3
[M-H]- 641.11482 248.8
[M+NH4]+ 660.15592 256.8
[M+K]+ 681.08526 237.7
[M+H-H2O]+ 625.11936 242.1
[M+HCOO]- 687.12030 238.1
[M+CH3COO]- 701.13595 261.3
[M+Na-2H]- 663.09677 227.1
[M]+ 642.12155 237.8
[M]- 642.12265 237.8
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.