CID 451431

Nf 213

Structural Information

Molecular Formula
C51H40N6O23S6
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC5=C(C=CC(=C5)C(=O)NC6=CC=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C51H40N6O23S6/c1-25-9-11-29(47(58)52-31-7-3-5-27(17-31)49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-51(62)57-40-20-30(12-10-26(40)2)48(59)53-32-8-4-6-28(18-32)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H2,56,57,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
InChIKey
NLWQKKQJBGDGFP-UHFFFAOYSA-N
Compound name
8-[[3-[[4-methyl-3-[[2-methyl-5-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1296.0469 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.0542 311.6
[M+Na]+ 1319.0361 326.1
[M-H]- 1295.0396 323.0
[M+NH4]+ 1314.0807 320.3
[M+K]+ 1335.0101 311.7
[M+H-H2O]+ 1279.0442 300.3
[M+HCOO]- 1341.0451 319.9
[M+CH3COO]- 1355.0608 320.9
[M+Na-2H]- 1317.0216 338.4
[M]+ 1296.0464 356.1
[M]- 1296.0474 356.1
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.