CID 24847672

Deoxy-v-trypt e

Structural Information

Molecular Formula
C56H68N6O8
SMILES
CC[C@@H]1C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OCC)O)O)CC)OC)C(=O)OC
InChI
InChI=1S/C56H68N6O8/c1-7-33-25-34-29-55(52(66)69-6,46-38(19-23-61(31-33)32-34)37-16-11-13-18-42(37)58-46)40-27-39-44(28-45(40)68-5)60(4)49-54(39)21-24-62-22-14-20-53(8-2,48(54)62)50(64)56(49,67)51(65)59-43(47(63)70-9-3)26-35-30-57-41-17-12-10-15-36(35)41/h10-18,20,27-28,30,33-34,43,48-50,57-58,64,67H,7-9,19,21-26,29,31-32H2,1-6H3,(H,59,65)/t33-,34+,43+,48+,49-,50-,53-,54-,55+,56+/m1/s1
InChIKey
GUZHKWGJIUQTGH-CDBVHANDSA-N
Compound name
methyl (13S,15S,17R)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(2S)-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-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

0
References

0
Patents

952.5099 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.51718 284.7
[M+Na]+ 975.49912 285.8
[M+NH4]+ 970.54372 285.7
[M+K]+ 991.47306 288.2
[M-H]- 951.50262 285.0
[M+Na-2H]- 973.48457 287.7
[M]+ 952.50935 285.1
[M]- 952.51045 285.1
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.