CID 56841098

N-desmethyl vinblastine

Structural Information

Molecular Formula
C45H56N4O9
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]8N6)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI
InChI=1S/C45H56N4O9/c1-7-41(53)22-27-23-44(39(51)56-5,35-29(14-18-48(24-27)25-41)28-12-9-10-13-32(28)46-35)31-20-30-33(21-34(31)55-4)47-36-43(30)16-19-49-17-11-15-42(8-2,37(43)49)38(58-26(3)50)45(36,54)40(52)57-6/h9-13,15,20-21,27,36-38,46-47,53-54H,7-8,14,16-19,22-25H2,1-6H3/t27-,36+,37-,38+,41-,42+,43-,44-,45-/m0/s1
InChIKey
OBEIXXHHUOSBLA-UQUCNHJPSA-N
Compound name
methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

796.4047 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.41198 265.1
[M+Na]+ 819.39392 256.7
[M-H]- 795.39742 260.6
[M+NH4]+ 814.43852 260.5
[M+K]+ 835.36786 257.9
[M+H-H2O]+ 779.40196 253.1
[M+HCOO]- 841.40290 259.8
[M+CH3COO]- 855.41855 258.8
[M+Na-2H]- 817.37937 256.6
[M]+ 796.40415 259.9
[M]- 796.40525 259.9
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