CID 6451032

191152-92-8

Structural Information

Molecular Formula
C53H64N6O19S
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)SCCOC(=O)CCC(=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/C53H64N6O19S/c1-23-12-11-13-24(2)50(69)55-40-44(66)38-37(39-47(29(7)43(38)65)78-53(9,49(39)68)75-17-16-32(72-10)26(4)46(76-30(8)60)28(6)42(64)27(5)41(23)63)45(67)48(40)79-19-18-73-35(61)14-15-36(62)74-22-33-31(57-58-54)20-34(77-33)59-21-25(3)51(70)56-52(59)71/h11-13,16-17,21,23,26-28,31-34,41-42,46,63-65H,14-15,18-20,22H2,1-10H3,(H,55,69)(H,56,70,71)/b12-11+,17-16+,24-13-/t23-,26+,27+,28+,31-,32-,33+,34+,41-,42+,46+,53-/m0/s1
InChIKey
FISVPMJDUGDNFN-IXQFFXMGSA-N
Compound name
1-O-[2-[[(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]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

1120.3947 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.4020 279.2
[M+Na]+ 1143.3839 285.8
[M-H]- 1119.3874 278.0
[M+NH4]+ 1138.4285 282.0
[M+K]+ 1159.3579 273.6
[M+H-H2O]+ 1103.3920 268.8
[M+HCOO]- 1165.3929 282.7
[M+CH3COO]- 1179.4086 284.9
[M+Na-2H]- 1141.3694 292.7
[M]+ 1120.3942 306.2
[M]- 1120.3952 306.2
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.