CID 99649651

Ns00073458

Structural Information

Molecular Formula
C44H40N4O12S4
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=C(C=C7)S(O)(O)O)N5)C8=CC=C(C=C8)S(O)(O)O)C9=CC=C(C=C9)S(O)(O)O)N3)S(O)(O)O
InChI
InChI=1S/C44H40N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-60H
InChIKey
HKJDAVULMKMBTG-UHFFFAOYSA-N
Compound name
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]-lambda4-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.1526 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.15988 285.2
[M+Na]+ 967.14182 306.3
[M-H]- 943.14532 288.5
[M+NH4]+ 962.18642 293.1
[M+K]+ 983.11576 295.1
[M+H-H2O]+ 927.14986 266.7
[M+HCOO]- 989.15080 293.2
[M+CH3COO]- 1003.1665 295.1
[M+Na-2H]- 965.12727 277.7
[M]+ 944.15205 324.7
[M]- 944.15315 324.7
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.