CID 371498

Nsc645794

Structural Information

Molecular Formula
C45H40N10O23S6
SMILES
CN1C=C(C=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CN4C)NC(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)C
InChI
InChI=1S/C45H40N10O23S6/c1-52-17-21(9-33(52)43(58)50-29-5-7-35(81(67,68)69)27-13-25(79(61,62)63)15-37(39(27)29)83(73,74)75)46-41(56)31-11-23(19-54(31)3)48-45(60)49-24-12-32(55(4)20-24)42(57)47-22-10-34(53(2)18-22)44(59)51-30-6-8-36(82(70,71)72)28-14-26(80(64,65)66)16-38(40(28)30)84(76,77)78/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey
BEWUXIPGTKKYNL-UHFFFAOYSA-N
Compound name
8-[[1-methyl-4-[[1-methyl-4-[[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1280.0592 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.0665 297.8
[M+Na]+ 1303.0484 313.8
[M-H]- 1279.0519 307.2
[M+NH4]+ 1298.0930 306.4
[M+K]+ 1319.0224 304.9
[M+H-H2O]+ 1263.0565 287.4
[M+HCOO]- 1325.0574 305.9
[M+CH3COO]- 1339.0731 307.1
[M+Na-2H]- 1301.0339 310.8
[M]+ 1280.0587 340.1
[M]- 1280.0597 340.1
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.