CID 90659019

12,18-didecarboxysiroheme

Structural Information

Molecular Formula
C40H46N4O12
SMILES
CC1=C(C2=CC3=C(C(=C(N3)C=C4[C@@]([C@@H](C(=N4)C=C5[C@@]([C@@H](C(=N5)C=C1N2)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C40H46N4O12/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)/t23-,24-,39+,40+/m1/s1
InChIKey
WETFNLRAFIHMDB-GQAPBGGVSA-N
Compound name
3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

774.3112 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.31848 259.9
[M+Na]+ 797.30042 267.8
[M-H]- 773.30392 259.7
[M+NH4]+ 792.34502 262.2
[M+K]+ 813.27436 258.4
[M+H-H2O]+ 757.30846 237.7
[M+HCOO]- 819.30940 263.1
[M+CH3COO]- 833.32505 266.2
[M+Na-2H]- 795.28587 253.8
[M]+ 774.31065 279.2
[M]- 774.31175 279.2
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

No patent data available for this compound.