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

1833
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 306.6
[M+Na]+ 954.55355 310.9
[M-H]- 930.55705 305.7
[M+NH4]+ 949.59815 308.1
[M+K]+ 970.52749 304.8
[M+H-H2O]+ 914.56159 283.7
[M+HCOO]- 976.56253 307.7
[M+CH3COO]- 990.57818 309.3
[M+Na-2H]- 952.53900 317.5
[M]+ 931.56378 333.1
[M]- 931.56488 333.1
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.