CID 93303

4-desacetylvinblastine hydrazide

Structural Information

Molecular Formula
C43H56N6O7
SMILES
CC[C@@]1(C[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)NN)O)O)CC)OC)C(=O)OC)O
InChI
InChI=1S/C43H56N6O7/c1-6-39(53)21-25-22-42(38(52)56-5,33-27(13-17-48(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)55-4)47(3)35-41(28)15-18-49-16-10-14-40(7-2,34(41)49)36(50)43(35,54)37(51)46-44/h8-12,14,19-20,25,34-36,45,50,53-54H,6-7,13,15-18,21-24,44H2,1-5H3,(H,46,51)/t25-,34-,35+,36+,39-,40+,41+,42-,43-/m0/s1
InChIKey
PPRGGNQLPSVURC-ZVTSDNJWSA-N
Compound name
methyl (13S,15R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(hydrazinecarbonyl)-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-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
2
Annotation Hits

20
References

325
Patents

768.421 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.42828 280.4
[M+Na]+ 791.41022 281.2
[M+NH4]+ 786.45482 281.2
[M+K]+ 807.38416 283.6
[M-H]- 767.41372 280.3
[M+Na-2H]- 789.39567 283.5
[M]+ 768.42045 280.6
[M]- 768.42155 280.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe