CID 9809054

Padoporfin

Structural Information

Molecular Formula
C35H38N4O6
SMILES
CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)O)C)C)C(=O)C)C
InChI
InChI=1S/C35H38N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,31,37,39H,8-10H2,1-7H3,(H,41,42)/t14-,15+,19-,20+,31-/m1/s1
InChIKey
XSZWYZUVMJWNBB-UDTOACJGSA-N
Compound name
3-[(3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

277
Patents

610.2791 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28638 243.9
[M+Na]+ 633.26832 250.0
[M-H]- 609.27182 243.6
[M+NH4]+ 628.31292 253.1
[M+K]+ 649.24226 248.1
[M+H-H2O]+ 593.27636 247.3
[M+HCOO]- 655.27730 249.3
[M+CH3COO]- 669.29295 247.9
[M+Na-2H]- 631.25377 231.3
[M]+ 610.27855 255.2
[M]- 610.27965 255.2
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

patents stripe