CID 6451128

191153-01-2

Structural Information

Molecular Formula
C56H68N6O19S
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)CCC(=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/C56H68N6O19S/c1-25-14-13-15-26(2)52(70)58-42-44(67)40-39(45(68)50(42)82-21-20-74-37(64)16-17-38(65)75-24-35-33(60-61-57)22-36(78-35)62-23-27(3)53(71)59-54(62)72)41-49(29(5)43(40)66)81-56(11,51(41)69)76-19-18-34(73-12)28(4)47(77-32(8)63)31(7)48-30(6)46(25)79-55(9,10)80-48/h13-15,18-19,23,25,28,30-31,33-36,46-48,66H,16-17,20-22,24H2,1-12H3,(H,58,70)(H,59,71,72)/b14-13+,19-18+,26-15-/t25-,28+,30+,31-,33-,34-,35+,36+,46-,47+,48+,56-/m0/s1
InChIKey
ISXHRLKOEGMRQM-PZJHEDJQSA-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] 4-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1160.426 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.4333 264.0
[M+Na]+ 1183.4152 270.2
[M-H]- 1159.4187 263.4
[M+NH4]+ 1178.4598 267.3
[M+K]+ 1199.3892 259.0
[M+H-H2O]+ 1143.4233 258.2
[M+HCOO]- 1205.4242 268.4
[M+CH3COO]- 1219.4399 271.0
[M+Na-2H]- 1181.4007 281.7
[M]+ 1160.4255 292.7
[M]- 1160.4265 292.7
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.