CID 67419859

Cpzen-45

Structural Information

Molecular Formula
C32H44N6O11
SMILES
CCCCC1=CC=C(C=C1)NC(=O)C2=CCN([C@H](C(=O)N2C)[C@@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O[C@H]5[C@@H]([C@@H]([C@H](O5)CN)O)O)C
InChI
InChI=1S/C32H44N6O11/c1-4-5-6-16-7-9-17(10-8-16)34-28(44)18-11-13-36(2)21(29(45)37(18)3)26(49-31-25(43)22(40)19(15-33)47-31)27-23(41)24(42)30(48-27)38-14-12-20(39)35-32(38)46/h7-12,14,19,21-27,30-31,40-43H,4-6,13,15,33H2,1-3H3,(H,34,44)(H,35,39,46)/t19-,21+,22-,23+,24-,25-,26+,27+,30-,31+/m1/s1
InChIKey
RQVDLVWYEOCAJE-KDHSHZOVSA-N
Compound name
(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

47
Patents

688.3068 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.31408 243.1
[M+Na]+ 711.29602 246.7
[M+NH4]+ 706.34062 245.1
[M+K]+ 727.26996 247.6
[M-H]- 687.29952 239.4
[M+Na-2H]- 709.28147 253.3
[M]+ 688.30625 243.4
[M]- 688.30735 243.4
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

patents stripe