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

50
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

patents stripe