CID 5280929

Precorrin-3b

Structural Information

Molecular Formula
C43H50N4O17
SMILES
C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\6/[C@H]([C@](/C(=C/C(=N3)[C@H]2CCC(=O)O)/N6)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)(C)O
InChI
InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44-46,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,30-16-/t23-,24-,40+,41+,42+,43-/m1/s1
InChIKey
XJMAPDWWEYBIHV-PZDGQPBOSA-N
Compound name
3-[(1R,2S,12Z,14S,15S,16Z,19S,20S)-5,9,19-tris(2-carboxyethyl)-4,10,15-tris(carboxymethyl)-2-hydroxy-2,15,20-trimethyl-22-oxo-23-oxa-24,25,26,27-tetrazahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-3,5,8,10,12,16,18(24)-heptaen-14-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

894.3171 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.32438 280.9
[M+Na]+ 917.30632 286.1
[M+NH4]+ 912.35092 284.5
[M+K]+ 933.28026 286.0
[M-H]- 893.30982 280.3
[M+Na-2H]- 915.29177 280.7
[M]+ 894.31655 283.3
[M]- 894.31765 283.3
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.