CID 510168

(1s,6s)-2-[(r)-[(3r,4s,5r)-5-(aminomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-[(3s,4r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-6-dodecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

Structural Information

Molecular Formula
C34H55N5O14
SMILES
CCCCCCCCCCCC(=O)O[C@H]1CN(C(C(=O)N(C1C(=O)O)C)[C@H](C2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)OC4[C@@H]([C@@H]([C@H](O4)CN)O)O)C
InChI
InChI=1S/C34H55N5O14/c1-4-5-6-7-8-9-10-11-12-13-21(41)50-19-17-37(2)23(30(46)38(3)22(19)32(47)48)28(53-33-27(45)24(42)18(16-35)51-33)29-25(43)26(44)31(52-29)39-15-14-20(40)36-34(39)49/h14-15,18-19,22-29,31,33,42-45H,4-13,16-17,35H2,1-3H3,(H,47,48)(H,36,40,49)/t18-,19+,22?,23?,24-,25+,26-,27-,28-,29?,31?,33?/m1/s1
InChIKey
QVRICHLLIUPVKE-WIWDNJSYSA-N
Compound name
(6S)-2-[(R)-[(3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-dodecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.3746 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.38188 251.4
[M+Na]+ 780.36382 245.8
[M-H]- 756.36732 241.6
[M+NH4]+ 775.40842 246.9
[M+K]+ 796.33776 235.2
[M+H-H2O]+ 740.37186 233.4
[M+HCOO]- 802.37280 248.3
[M+CH3COO]- 816.38845 251.8
[M+Na-2H]- 778.34927 257.0
[M]+ 757.37405 251.8
[M]- 757.37515 251.8
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.