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]+ 609.270776 232.6
[M+Na]+ 631.252718 242.2
[M-H]- 607.256224 233.5
[M+NH4]+ 626.297323 238.8
[M+K]+ 647.226658 236.4
[M+H-H2O]+ 591.260760 237.8
[M+HCOO]- 653.261701 236.1
[M+CH3COO]- 667.277351 237.1
[M+Na-2H]- 629.238166 222.8
[M]+ 608.26295142 247.8
[M]- 608.26404858 247.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.