CID 96278

Septacidin

Structural Information

Molecular Formula
C30H51N7O7
SMILES
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1[C@H](CO)O)NC2=NC=NC3=C2NC=N3)O)O
InChI
InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/t20-,23+,25+,26-,27-,30-/m0/s1
InChIKey
YBZRLMLGUBIIDN-DKOJYIQKSA-N
Compound name
N-[2-[[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-14-methylpentadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

8890
Patents

621.385 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.39228 251.0
[M+Na]+ 644.37422 251.5
[M+NH4]+ 639.41882 247.8
[M+K]+ 660.34816 253.3
[M-H]- 620.37772 248.4
[M+Na-2H]- 642.35967 245.1
[M]+ 621.38445 249.0
[M]- 621.38555 249.0
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