CID 135413531

Atx-s10(na)

Structural Information

Molecular Formula
C42H45N7O12
SMILES
CC1=C(C2=NC1=CC3=NC(=CC4=C(C(C(=CC5=NC(=C2)C(=C5C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O)N4)(C)O)/C=C/NO)C(=C3C=C)C)CCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C42H45N7O12/c1-6-22-19(2)27-14-32-25(11-12-43-61)42(5,60)35(47-32)16-28-21(4)24(8-10-37(51)49-34(41(58)59)18-39(54)55)31(46-28)15-30-23(20(3)26(45-30)13-29(22)44-27)7-9-36(50)48-33(40(56)57)17-38(52)53/h6,11-16,33-34,43,47,60-61H,1,7-10,17-18H2,2-5H3,(H,48,50)(H,49,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/b12-11+,26-13?,27-14?,31-15?,35-16?/t33-,34-,42?/m0/s1
InChIKey
ARFIGFMDPSESJD-ZVLZPJICSA-N
Compound name
(2S)-2-[3-[18-[3-[[(1S)-1,2-dicarboxyethyl]amino]-3-oxopropyl]-7-ethenyl-13-hydroxy-12-[(E)-2-(hydroxyamino)ethenyl]-3,8,13,17-tetramethyl-23H-porphyrin-2-yl]propanoylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.3126 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.31988 279.0
[M+Na]+ 862.30182 284.5
[M-H]- 838.30532 279.0
[M+NH4]+ 857.34642 281.1
[M+K]+ 878.27576 279.1
[M+H-H2O]+ 822.30986 255.1
[M+HCOO]- 884.31080 281.4
[M+CH3COO]- 898.32645 283.8
[M+Na-2H]- 860.28727 279.2
[M]+ 839.31205 305.0
[M]- 839.31315 305.0
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.