CID 6451035

191153-02-3

Structural Information

Molecular Formula
C57H70N6O19S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@H]5[C@@H]([C@H]1OC(O5)(C)C)C)C)OC(=O)C)C)OC)C)C)O)SCCOC(=O)CCCC(=O)OC[C@H]6[C@@H](C[C@H](O6)N7C=C(C(=O)NC7=O)C)N=[N+]=[N-])/C
InChI
InChI=1S/C57H70N6O19S/c1-26-15-13-16-27(2)53(71)59-43-45(68)41-40(46(69)51(43)83-22-21-75-38(65)17-14-18-39(66)76-25-36-34(61-62-58)23-37(79-36)63-24-28(3)54(72)60-55(63)73)42-50(30(5)44(41)67)82-57(11,52(42)70)77-20-19-35(74-12)29(4)48(78-33(8)64)32(7)49-31(6)47(26)80-56(9,10)81-49/h13,15-16,19-20,24,26,29,31-32,34-37,47-49,67H,14,17-18,21-23,25H2,1-12H3,(H,59,71)(H,60,72,73)/b15-13+,20-19+,27-16-/t26-,29+,31+,32-,34+,35-,36-,37-,47-,48+,49+,57-/m0/s1
InChIKey
YXYCRJPUSBNQKZ-UNWIHDMNSA-N
Compound name
1-O-[2-[[(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-13-acetyloxy-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-28-yl]sulfanyl]ethyl] 5-O-[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1174.4417 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.4490 265.7
[M+Na]+ 1197.4309 271.9
[M-H]- 1173.4344 265.1
[M+NH4]+ 1192.4755 269.0
[M+K]+ 1213.4049 260.6
[M+H-H2O]+ 1157.4390 259.8
[M+HCOO]- 1219.4399 270.1
[M+CH3COO]- 1233.4556 272.5
[M+Na-2H]- 1195.4164 283.5
[M]+ 1174.4412 294.3
[M]- 1174.4422 294.3
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.