CID 136784469

Dtxsid001359763

Structural Information

Molecular Formula
C42H35Cl3N14O20S6
SMILES
CCC1=C2C(=C(C3=C1OC4=C(N3)C=CC(=C4S(=O)(=O)O)NCCNC5=NC(=NC(=N5)Cl)NC6=C(C=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)Cl)OC7=C(C(=NCCNC8=NC(=NC(=N8)Cl)NC9=C(C=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)C=CC7=N2)S(=O)(=O)O
InChI
InChI=1S/C42H35Cl3N14O20S6/c1-2-19-29-34(79-33-22(50-29)7-9-25(36(33)85(75,76)77)47-12-14-49-40-55-38(45)57-42(59-40)53-21-6-4-18(81(63,64)65)16-27(21)83(69,70)71)28(43)30-31(19)78-32-23(51-30)8-10-24(35(32)84(72,73)74)46-11-13-48-39-54-37(44)56-41(58-39)52-20-5-3-17(80(60,61)62)15-26(20)82(66,67)68/h3-10,15-16,46,51H,2,11-14H2,1H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,48,52,54,56,58)(H2,49,53,55,57,59)
InChIKey
WAUWCGZGSLRVDI-UHFFFAOYSA-N
Compound name
6-chloro-10-[2-[[4-chloro-6-(2,4-disulfoanilino)-1,3,5-triazin-2-yl]amino]ethylamino]-3-[2-[[4-chloro-6-(2,4-disulfoanilino)-1,3,5-triazin-2-yl]amino]ethylimino]-13-ethyl-7H-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1351.9542 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1352.9615 274.2
[M+Na]+ 1374.9434 287.8
[M-H]- 1350.9469 274.1
[M+NH4]+ 1369.9880 279.6
[M+K]+ 1390.9174 272.1
[M+H-H2O]+ 1334.9515 269.0
[M+HCOO]- 1396.9524 280.0
[M+CH3COO]- 1410.9681 281.9
[M+Na-2H]- 1372.9289 288.4
[M]+ 1351.9537 308.1
[M]- 1351.9547 308.1
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

patents stripe