CID 24771776

Adocbl-5'p

Structural Information

Molecular Formula
C62H91N13O17P2
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
InChI
InChI=1S/C62H91N13O17P2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,83H,12-19,22,24-27H2,1-11H3,(H2,63,76)(H2,64,77)(H2,65,78)(H2,66,79)(H2,67,80)(H2,68,81)(H,69,82)(H,87,88)(H2,84,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+/m1/s1
InChIKey
SCTPFBHVFIZLFL-RDQYIQGDSA-N
Compound name
[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

1351.6132 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1352.6205 356.9
[M+Na]+ 1374.6024 362.2
[M-H]- 1350.6059 358.1
[M+NH4]+ 1369.6470 358.0
[M+K]+ 1390.5764 357.3
[M+H-H2O]+ 1334.6105 335.6
[M+HCOO]- 1396.6114 356.3
[M+CH3COO]- 1410.6271 356.4
[M+Na-2H]- 1372.5879 359.8
[M]+ 1351.6127 369.8
[M]- 1351.6137 369.8
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.