CID 21629651

Homodolastatin 16

Structural Information

Molecular Formula
C48H72N6O10
SMILES
CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)NC(C(=O)N3CCC[C@H]3C(=O)NC(C(C(=O)OC(C(=O)N4CCC[C@H]4C(=O)O[C@@H](C(=O)N1C)C(C)C)C)C)C(C)C)C(C)CC5=CC=CC=C5
InChI
InChI=1S/C48H72N6O10/c1-11-29(6)39-45(59)53-24-16-21-35(53)42(56)50-38(30(7)26-33-18-13-12-14-19-33)44(58)52-23-15-20-34(52)41(55)49-37(27(2)3)31(8)47(61)63-32(9)43(57)54-25-17-22-36(54)48(62)64-40(28(4)5)46(60)51(39)10/h12-14,18-19,27-32,34-40H,11,15-17,20-26H2,1-10H3,(H,49,55)(H,50,56)/t29-,30?,31?,32?,34+,35+,36+,37?,38?,39-,40-/m1/s1
InChIKey
FHDYETHRKSGXJQ-BHNJPRHWSA-N
Compound name
(6S,12R,15R,18S,31S)-12-[(2R)-butan-2-yl]-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-15,28-di(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

1
References

0
Patents

892.531 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.53828 285.1
[M+Na]+ 915.52022 288.2
[M-H]- 891.52372 278.5
[M+NH4]+ 910.56482 283.5
[M+K]+ 931.49416 274.9
[M+H-H2O]+ 875.52826 259.6
[M+HCOO]- 937.52920 284.1
[M+CH3COO]- 951.54485 286.7
[M+Na-2H]- 913.50567 283.1
[M]+ 892.53045 292.9
[M]- 892.53155 292.9
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

No patent data available for this compound.