CID 139586827

Borophycin

Structural Information

Molecular Formula
C44H68BO14
SMILES
[B-]123O[C@]45O[C@H](C(C(=O)C[C@H](CC/C=C\C[C@@H](OC(=O)C(O1)[C@]6(O2)O[C@H](C(C(=O)C[C@H](CC/C=C\C[C@@H](OC(=O)C4O3)CC)O)(C)C)CC[C@H]6C)CC)O)(C)C)CC[C@H]5C
InChI
InChI=1S/C44H68BO14/c1-9-31-19-15-11-13-17-29(46)25-33(48)42(7,8)36-24-22-28(4)44(55-36)38-40(51)53-32(10-2)20-16-12-14-18-30(47)26-34(49)41(5,6)35-23-21-27(3)43(54-35)37(39(50)52-31)56-45(57-38,58-43)59-44/h11-12,15-16,27-32,35-38,46-47H,9-10,13-14,17-26H2,1-8H3/q-1/b15-11-,16-12-/t27-,28-,29+,30+,31+,32+,35+,36+,37?,38?,43+,44+,45?/m1/s1
InChIKey
BGRNGNLBUCICNR-RJJDCBJOSA-N
Compound name
(1R,5S,7Z,11S,15S,18R,19R,26S,28Z,32S,36S,39R)-5,26-diethyl-11,32-dihydroxy-14,14,18,35,35,39-hexamethyl-4,20,22,25,40,41,42,43-octaoxa-21-boranuidahexacyclo[19.18.1.11,36.12,21.115,19.019,23]tritetraconta-7,28-diene-3,13,24,34-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.4702 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.47748 252.6
[M+Na]+ 854.45942 251.1
[M-H]- 830.46292 250.7
[M+NH4]+ 849.50402 252.0
[M+K]+ 870.43336 244.4
[M+H-H2O]+ 814.46746 242.2
[M+HCOO]- 876.46840 253.6
[M+CH3COO]- 890.48405 256.9
[M+Na-2H]- 852.44487 271.9
[M]+ 831.46965 254.6
[M]- 831.47075 254.6
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

No patent data available for this compound.