CID 135390885

6ie7azk3ch

Structural Information

Molecular Formula
C45H70N8O13
SMILES
C[C@H]1C(=O)N([C@H](C(=O)N2C(CCCN2)C(=O)N[C@H](C(=O)OC(C(C(=O)N3C(CCCN3)C(=O)N1O)NC(=O)C(C)(C4(CCC(C(O4)C)CC(C)C)O)O)C(C)C)CO)CC5=CC=CC=C5)C
InChI
InChI=1S/C45H70N8O13/c1-25(2)22-30-18-19-45(63,66-28(30)6)44(7,62)43(61)49-35-36(26(3)4)65-42(60)31(24-54)48-37(55)32-16-12-20-46-51(32)39(57)34(23-29-14-10-9-11-15-29)50(8)38(56)27(5)53(64)40(58)33-17-13-21-47-52(33)41(35)59/h9-11,14-15,25-28,30-36,46-47,54,62-64H,12-13,16-24H2,1-8H3,(H,48,55)(H,49,61)/t27-,28?,30?,31-,32?,33?,34-,35?,36?,44?,45?/m0/s1
InChIKey
CQRHYPCUIMZJPK-QBKJKBBFSA-N
Compound name
N-[(3S,6S,20S)-3-benzyl-7-hydroxy-20-(hydroxymethyl)-4,6-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

930.5062 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.51348 290.1
[M+Na]+ 953.49542 290.2
[M-H]- 929.49892 276.7
[M+NH4]+ 948.54002 285.5
[M+K]+ 969.46936 268.3
[M+H-H2O]+ 913.50346 265.1
[M+HCOO]- 975.50440 286.2
[M+CH3COO]- 989.52005 288.9
[M+Na-2H]- 951.48087 296.5
[M]+ 930.50565 293.6
[M]- 930.50675 293.6
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.