CID 137286544

Dtxsid901019619

Structural Information

Molecular Formula
C51H53F3N3O8S3
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5CCCCS(=O)(=O)O)C=CC7=CC=CC=C76)(C)C)/C8=CC=CC=C84)N(C)S(=O)(=O)C(F)(F)F)C
InChI
InChI=1S/C51H52F3N3O8S3/c1-49(2)44(56(30-12-14-32-66(58,59)60)42-26-22-34-16-6-8-18-36(34)46(42)49)28-24-40-38-20-10-11-21-39(38)41(48(40)55(5)68(64,65)51(52,53)54)25-29-45-50(3,4)47-37-19-9-7-17-35(37)23-27-43(47)57(45)31-13-15-33-67(61,62)63/h6-11,16-29H,12-15,30-33H2,1-5H3,(H-,58,59,60,61,62,63)/p+1
InChIKey
KKCJEJZRVQXVQP-UHFFFAOYSA-O
Compound name
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

988.2947 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.30198 273.8
[M+Na]+ 1011.2839 293.9
[M-H]- 987.28742 279.8
[M+NH4]+ 1006.3285 283.3
[M+K]+ 1027.2579 279.2
[M+H-H2O]+ 971.29196 261.6
[M+HCOO]- 1033.2929 284.0
[M+CH3COO]- 1047.3086 303.8
[M+Na-2H]- 1009.2694 283.0
[M]+ 988.29415 322.2
[M]- 988.29525 322.2
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

patents stripe