CID 86572615

Nsc35997

Structural Information

Molecular Formula
C32H34N4O6
SMILES
CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CO)C)CO)C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C32H34N4O6/c1-15-19(5-7-31(39)40)27-12-28-20(6-8-32(41)42)16(2)25(34-28)10-29-22(14-38)18(4)26(36-29)11-30-21(13-37)17(3)24(35-30)9-23(15)33-27/h9-12,33-34,37-38H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)
InChIKey
IOKAHZAITJLEEE-UHFFFAOYSA-N
Compound name
3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.24786 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.25514 237.4
[M+Na]+ 593.23708 245.2
[M-H]- 569.24058 233.3
[M+NH4]+ 588.28168 244.0
[M+K]+ 609.21102 241.7
[M+H-H2O]+ 553.24512 238.9
[M+HCOO]- 615.24606 244.0
[M+CH3COO]- 629.26171 241.4
[M+Na-2H]- 591.22253 230.0
[M]+ 570.24731 247.5
[M]- 570.24841 247.5
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.