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 266.1
[M+Na]+ 917.30632 269.9
[M-H]- 893.30982 266.2
[M+NH4]+ 912.35092 267.2
[M+K]+ 933.28026 266.3
[M+H-H2O]+ 877.31436 246.7
[M+HCOO]- 939.31530 267.9
[M+CH3COO]- 953.33095 270.7
[M+Na-2H]- 915.29177 260.1
[M]+ 894.31655 277.7
[M]- 894.31765 277.7
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.