CID 177386

Dolastatin 16

Structural Information

Molecular Formula
C47H70N6O10
SMILES
C[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C(=O)N([C@@H](C(=O)N3CCC[C@H]3C(=O)NC(C(=O)N4CCC[C@H]4C(=O)NC(C(C(=O)O1)C)C(C)C)C(C)CC5=CC=CC=C5)C(C)C)C)C(C)C
InChI
InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29?,30?,31-,33-,34-,35-,36?,37?,38+,39+/m0/s1
InChIKey
JXOFEBNJOOEXJY-NLKHYCKVSA-N
Compound name
(6S,12R,15R,18S,24S,31S)-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-12,15,28-tri(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo[29.3.0.06,10.018,22]tetratriacontane-2,5,11,14,17,23,26,30-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

254
Patents

878.5153 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.52258 282.6
[M+Na]+ 901.50452 285.7
[M-H]- 877.50802 276.0
[M+NH4]+ 896.54912 281.0
[M+K]+ 917.47846 272.6
[M+H-H2O]+ 861.51256 257.2
[M+HCOO]- 923.51350 281.7
[M+CH3COO]- 937.52915 284.4
[M+Na-2H]- 899.48997 280.6
[M]+ 878.51475 290.4
[M]- 878.51585 290.4
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