CID 16129828

Nsc695174

Structural Information

Molecular Formula
C71H54N6O15S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCN2C(=O)C3=CC=CC=C3C2=O)C4=CC5=C6C(=C4)OC7=CC(=CC8=C7C6(C9=C(O8)C=C(C=C9O5)N(CCN1C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)C1=CC=C(C=C1)C)C)N(CCN1C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C71H54N6O15S3/c1-41-17-23-47(24-18-41)93(84,85)75(32-29-72-65(78)50-11-5-6-12-51(50)66(72)79)44-35-56-62-57(36-44)91-59-38-46(77(95(88,89)49-27-21-43(3)22-28-49)34-31-74-69(82)54-15-9-10-16-55(54)70(74)83)40-61-64(59)71(62,4)63-58(90-56)37-45(39-60(63)92-61)76(94(86,87)48-25-19-42(2)20-26-48)33-30-73-67(80)52-13-7-8-14-53(52)68(73)81/h5-28,35-40H,29-34H2,1-4H3
InChIKey
GVMDNIZHNPOALQ-UHFFFAOYSA-N
Compound name
N-[11,17-bis[2-(1,3-dioxoisoindol-2-yl)ethyl-(4-methylphenyl)sulfonylamino]-1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1326.2809 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1327.2882 298.0
[M+Na]+ 1349.2701 312.9
[M-H]- 1325.2736 305.5
[M+NH4]+ 1344.3147 306.8
[M+K]+ 1365.2441 304.5
[M+H-H2O]+ 1309.2782 292.2
[M+HCOO]- 1371.2791 306.8
[M+CH3COO]- 1385.2948 308.3
[M+Na-2H]- 1347.2556 313.2
[M]+ 1326.2804 346.1
[M]- 1326.2814 346.1
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.