CID 6481472

Schembl29711422

Structural Information

Molecular Formula
C54H89N5O22
SMILES
CCCCCCCCCCCCCC(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/C54H89N5O22/c1-10-11-12-13-14-15-16-17-18-19-20-21-31(76-35(61)24-29(2)25-36(62)79-53-48(73-8)47(72-7)44(71-6)30(3)75-53)26-37(63)77-33-28-57(4)39(49(68)58(5)38(33)51(69)74-9)45(81-52-43(67)40(64)32(27-55)78-52)46-41(65)42(66)50(80-46)59-23-22-34(60)56-54(59)70/h22-23,29-33,38-48,50,52-53,64-67H,10-21,24-28,55H2,1-9H3,(H,56,60,70)/t29?,30?,31?,32-,33+,38?,39?,40-,41+,42-,43-,44?,45-,46?,47?,48?,50?,52?,53?/m1/s1
InChIKey
BUXWJKDGWOMSGG-KTEXIAEJSA-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-oxohexadecan-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

7
Patents

1159.6 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1160.6073 313.1
[M+Na]+ 1182.5892 305.2
[M-H]- 1158.5927 308.8
[M+NH4]+ 1177.6338 309.0
[M+K]+ 1198.5632 292.2
[M+H-H2O]+ 1142.5973 296.9
[M+HCOO]- 1204.5982 309.1
[M+CH3COO]- 1218.6139 311.0
[M+Na-2H]- 1180.5747 325.7
[M]+ 1159.5995 316.7
[M]- 1159.6005 316.7
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.