CID 6451034

191152-98-4

Structural Information

Molecular Formula
C59H76N6O19S
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]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)SCCCCCCCOC(=O)CCCC(=O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])/C
InChI
InChI=1S/C59H76N6O19S/c1-29-18-16-19-30(2)56(75)61-46-50(72)44-43(45-53(35(7)49(44)71)84-59(9,55(45)74)81-24-22-38(78-10)32(4)52(82-36(8)66)34(6)48(70)33(5)47(29)69)51(73)54(46)85-25-15-13-11-12-14-23-79-41(67)20-17-21-42(68)80-28-39-37(63-64-60)26-40(83-39)65-27-31(3)57(76)62-58(65)77/h16,18-19,22,24,27,29,32-34,37-40,47-48,52,69-71H,11-15,17,20-21,23,25-26,28H2,1-10H3,(H,61,75)(H,62,76,77)/b18-16+,24-22+,30-19-/t29-,32+,33+,34+,37-,38-,39+,40+,47-,48+,52+,59-/m0/s1
InChIKey
NNPSNOJIDKJPMC-KFTNCQFPSA-N
Compound name
1-O-[7-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]sulfanyl]heptyl] 5-O-[[(2S,3S,5R)-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

1204.4886 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1205.4959 289.9
[M+Na]+ 1227.4778 296.6
[M-H]- 1203.4813 288.8
[M+NH4]+ 1222.5224 292.7
[M+K]+ 1243.4518 283.9
[M+H-H2O]+ 1187.4859 279.2
[M+HCOO]- 1249.4868 293.2
[M+CH3COO]- 1263.5025 295.1
[M+Na-2H]- 1225.4633 304.0
[M]+ 1204.4881 316.9
[M]- 1204.4891 316.9
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.