CID 136663910

Epoxypheophorbide a(2-)

Structural Information

Molecular Formula
C35H36N4O6
SMILES
CCC1=C2/C=C\3/C(=C4C(=C(C5=N/C(=C\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)O)C)C(=C4O)C(=O)OC)N3)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/h9,12-14,19,33,37-38,42H,2,8,10-11H2,1,3-7H3,(H,40,41)/b21-12-,22-13-/t14-,19-,33?,35?/m0/s1
InChIKey
MYRZZAFPOPNRCS-KYTOMXORSA-N
Compound name
3-[(8Z,17S,18S,19Z)-23-ethenyl-6-ethyl-13-hydroxy-14-methoxycarbonyl-5,18,22,26-tetramethyl-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),13,16(25),19,21(24),22-decaen-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.2635 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.270776 231.4
[M+Na]+ 631.252718 241.2
[M-H]- 607.256224 231.9
[M+NH4]+ 626.297323 237.3
[M+K]+ 647.226658 235.6
[M+H-H2O]+ 591.260760 237.0
[M+HCOO]- 653.261701 234.9
[M+CH3COO]- 667.277351 236.0
[M+Na-2H]- 629.238166 230.8
[M]+ 608.26295142 247.2
[M]- 608.26404858 247.2
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.