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 232.6
[M+Na]+ 631.25272 242.2
[M-H]- 607.25622 233.5
[M+NH4]+ 626.29732 238.8
[M+K]+ 647.22666 236.4
[M+H-H2O]+ 591.26076 237.8
[M+HCOO]- 653.26170 236.1
[M+CH3COO]- 667.27735 237.1
[M+Na-2H]- 629.23817 222.8
[M]+ 608.26295 247.8
[M]- 608.26405 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.