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 274.4
[M+Na]+ 975.49912 263.3
[M-H]- 951.50262 268.9
[M+NH4]+ 970.54372 268.7
[M+K]+ 991.47306 265.6
[M+H-H2O]+ 935.50716 261.5
[M+HCOO]- 997.50810 267.7
[M+CH3COO]- 1011.5238 266.6
[M+Na-2H]- 973.48457 264.0
[M]+ 952.50935 268.0
[M]- 952.51045 268.0
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

No patent data available for this compound.