CID 25245370

Precorrin-4(8-)

Structural Information

Molecular Formula
C44H52N4O17
SMILES
CC(=O)[C@@]12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44+/m1/s1
InChIKey
IOBDBIPWYQGVMM-OQIQSJIMSA-N
Compound name
3-[(1R,2S,3S,4Z,7S,17R)-1-acetyl-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-10,15,21,23-tetrahydro-3H-corrin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

79
Patents

908.33276 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.34004 268.8
[M+Na]+ 931.32198 272.2
[M-H]- 907.32548 269.2
[M+NH4]+ 926.36658 269.5
[M+K]+ 947.29592 262.5
[M+H-H2O]+ 891.33002 246.6
[M+HCOO]- 953.33096 270.3
[M+CH3COO]- 967.34661 273.1
[M+Na-2H]- 929.30743 266.5
[M]+ 908.33221 282.6
[M]- 908.33331 282.6
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.