CID 11954200

Precorrin-1

Structural Information

Molecular Formula
C41H46N4O16
SMILES
C[C@@]\1([C@@H](C2=N/C1=C\C3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(C2)N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
InChI
InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1
InChIKey
CJLVUWULFKHGFB-NZCAJUPMSA-N
Compound name
3-[(2S,3S,4Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

850.2909 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.29818 269.8
[M+Na]+ 873.28012 273.6
[M-H]- 849.28362 269.0
[M+NH4]+ 868.32472 270.6
[M+K]+ 889.25406 268.3
[M+H-H2O]+ 833.28816 246.6
[M+HCOO]- 895.28910 271.3
[M+CH3COO]- 909.30475 274.1
[M+Na-2H]- 871.26557 264.3
[M]+ 850.29035 285.2
[M]- 850.29145 285.2
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

patents stripe