CID 160403

Nsc651015

Structural Information

Molecular Formula
C45H40N10O23S6
SMILES
CN1C=C(C=C1C(=O)NC2=CC3=C(C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)C(=C2)S(=O)(=O)O)NC(=O)C4=CC(=CN4C)NC(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CC8=C(C=C(C=C8S(=O)(=O)O)S(=O)(=O)O)C(=C7)S(=O)(=O)O)C)C
InChI
InChI=1S/C45H40N10O23S6/c1-52-17-23(7-33(52)41(56)46-21-5-29-31(37(11-21)81(67,68)69)13-27(79(61,62)63)15-39(29)83(73,74)75)48-43(58)35-9-25(19-54(35)3)50-45(60)51-26-10-36(55(4)20-26)44(59)49-24-8-34(53(2)18-24)42(57)47-22-6-30-32(38(12-22)82(70,71)72)14-28(80(64,65)66)16-40(30)84(76,77)78/h5-20H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(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
FEIMRNQKEGXUSY-UHFFFAOYSA-N
Compound name
7-[[1-methyl-4-[[1-methyl-4-[[1-methyl-5-[[1-methyl-5-[(4,6,8-trisulfonaphthalen-2-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

40
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

literature stripe

Patent stripe

patents stripe