CID 5362420

Visudyne

Structural Information

Molecular Formula
C41H42N4O8
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/t38-,41+/m0/s1
InChIKey
YTZALCGQUPRCGW-ZSFNYQMMSA-N
Compound name
3-[(23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-9-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1792
References

4975
Patents

718.3003 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.30758 263.4
[M+Na]+ 741.28952 274.6
[M-H]- 717.29302 263.9
[M+NH4]+ 736.33412 267.0
[M+K]+ 757.26346 263.3
[M+H-H2O]+ 701.29756 268.7
[M+HCOO]- 763.29850 267.9
[M+CH3COO]- 777.31415 270.8
[M+Na-2H]- 739.27497 255.5
[M]+ 718.29975 286.4
[M]- 718.30085 286.4
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