CID 135565624

Cytalux

Structural Information

Molecular Formula
C61H68N9O17S4
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)O)NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)CCCCS(=O)(=O)O)C
InChI
InChI=1S/C61H67N9O17S4/c1-60(2)46-33-44(90(81,82)83)22-24-49(46)69(28-5-7-30-88(75,76)77)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(91(84,85)86)23-25-50(47)70(52)29-6-8-31-89(78,79)80)54(38)87-43-20-12-37(13-21-43)32-48(58(73)74)66-56(71)40-14-18-41(19-15-40)63-35-42-36-64-55-53(65-42)57(72)68-59(62)67-55/h12-27,33-34,36,48H,5-11,28-32,35H2,1-4H3,(H9-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1/t48-/m0/s1
InChIKey
PDXNSXLPXJFETD-DYVQZXGMSA-O
Compound name
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

6
Patents

1326.3616 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1327.3689 290.7
[M+Na]+ 1349.3508 308.0
[M-H]- 1325.3543 293.2
[M+NH4]+ 1344.3954 298.1
[M+K]+ 1365.3248 289.4
[M+H-H2O]+ 1309.3589 277.0
[M+HCOO]- 1371.3598 298.2
[M+CH3COO]- 1385.3755 300.0
[M+Na-2H]- 1347.3363 304.6
[M]+ 1326.3611 340.2
[M]- 1326.3621 340.2
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.