CID 6481474

Schembl29711311

Structural Information

Molecular Formula
C52H85N5O22
SMILES
CCCCCCCCCCCC(CC(=O)O[C@H]1CN(C(C(=O)N(C1C(=O)OC)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)OC(=O)CC(C)CC(=O)OC5C(C(C(C(O5)C)OC)OC)OC
InChI
InChI=1S/C52H85N5O22/c1-10-11-12-13-14-15-16-17-18-19-29(74-33(59)22-27(2)23-34(60)77-51-46(71-8)45(70-7)42(69-6)28(3)73-51)24-35(61)75-31-26-55(4)37(47(66)56(5)36(31)49(67)72-9)43(79-50-41(65)38(62)30(25-53)76-50)44-39(63)40(64)48(78-44)57-21-20-32(58)54-52(57)68/h20-21,27-31,36-46,48,50-51,62-65H,10-19,22-26,53H2,1-9H3,(H,54,58,68)/t27?,28?,29?,30-,31+,36?,37?,38-,39+,40-,41-,42?,43-,44?,45?,46?,48?,50?,51?/m1/s1
InChIKey
UJYXIHMNTCFQAU-QKTXPZOLSA-N
Compound name
1-O-[1-[[(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]-5-methoxycarbonyl-1,4-dimethyl-3-oxo-1,4-diazepan-6-yl]oxy]-1-oxotetradecan-3-yl] 5-O-(3,4,5-trimethoxy-6-methyloxan-2-yl) 3-methylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

1131.5686 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.5759 308.4
[M+Na]+ 1154.5578 300.4
[M-H]- 1130.5613 304.0
[M+NH4]+ 1149.6024 304.3
[M+K]+ 1170.5318 287.7
[M+H-H2O]+ 1114.5659 292.3
[M+HCOO]- 1176.5668 304.5
[M+CH3COO]- 1190.5825 306.5
[M+Na-2H]- 1152.5433 320.7
[M]+ 1131.5681 312.0
[M]- 1131.5691 312.0
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