CID 6913996

Etiocobalamin

Structural Information

Molecular Formula
C48H73N11O8
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)N)N2)CCC(=O)N)(C)CC(=O)N
InChI
InChI=1S/C48H73N11O8/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67)/b30-19?,39-24?,42-25-/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+/m1/s1
InChIKey
YWEKGBYEWARIKA-DDLLGDIVSA-N
Compound name
3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1831
References

0
Patents

931.56433 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.57161 293.5
[M+Na]+ 954.55355 298.1
[M+NH4]+ 949.59815 298.4
[M+K]+ 970.52749 293.0
[M-H]- 930.55705 293.6
[M+Na-2H]- 952.53900 295.6
[M]+ 931.56378 297.3
[M]- 931.56488 297.3
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.