CID 136854231

Epoxypheophorbide a

Structural Information

Molecular Formula
C35H36N4O6
SMILES
CCC1=C2/C=C\3/C(=C4C(=O)[C@@H](C(=C4N3)C5=N/C(=C\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)O)C)C(=O)OC)C
InChI
InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,28,33,37-38H,2,8,10-11H2,1,3-7H3,(H,40,41)/b21-12-,22-13-/t14-,19-,28+,33?,35?/m0/s1
InChIKey
KVGSMFDOXHJEBX-IUXXXPOFSA-N
Compound name
3-[(8Z,14R,17S,18S,19Z)-23-ethenyl-6-ethyl-14-methoxycarbonyl-5,18,22,26-tetramethyl-13-oxo-2-oxa-10,24,25,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.011,15]heptacosa-4,6,8,11(15),12(26),16(25),19,21(24),22-nonaen-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.2635 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.27078 239.0
[M+Na]+ 631.25272 250.7
[M+NH4]+ 626.29732 244.5
[M+K]+ 647.22666 253.6
[M-H]- 607.25622 244.7
[M+Na-2H]- 629.23817 234.3
[M]+ 608.26295 243.3
[M]- 608.26405 243.3
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.