CID 157902

V-trp-e

Structural Information

Molecular Formula
C56H68N6O9
SMILES
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC)O)O)CC)OC)C(=O)OC)O
InChI
InChI=1S/C56H68N6O9/c1-7-52(67)28-33-29-55(51(66)70-6,45-37(19-23-61(31-33)32-52)36-16-11-13-18-41(36)58-45)39-26-38-43(27-44(39)69-5)60(4)48-54(38)21-24-62-22-14-20-53(8-2,47(54)62)49(64)56(48,68)50(65)59-42(46(63)71-9-3)25-34-30-57-40-17-12-10-15-35(34)40/h10-18,20,26-27,30,33,42,47-49,57-58,64,67-68H,7-9,19,21-25,28-29,31-32H2,1-6H3,(H,59,65)
InChIKey
IQDSXWRQCKDBMW-UHFFFAOYSA-N
Compound name
methyl 13-[10-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

896
Patents

968.50476 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.51204 279.4
[M+Na]+ 991.49398 268.7
[M-H]- 967.49748 274.0
[M+NH4]+ 986.53858 273.8
[M+K]+ 1007.4679 270.7
[M+H-H2O]+ 951.50202 266.8
[M+HCOO]- 1013.5030 272.7
[M+CH3COO]- 1027.5186 271.5
[M+Na-2H]- 989.47943 268.6
[M]+ 968.50421 273.0
[M]- 968.50531 273.0
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