CID 164511682

Kulokekahilide 1

Structural Information

Molecular Formula
C53H74N6O10
SMILES
CCC[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N2CCC[C@@H]2C(=O)O[C@@H](C(=O)N([C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C(=O)N4CCC[C@@H]4C(=O)N1)[C@@H](C)CC5=CC=CC=C5)C(C)C)C)C(C)C)CC6=CC=CC=C6)C
InChI
InChI=1S/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)/t34-,35-,38+,39+,40+,41+,42+,43+,44-,45+/m0/s1
InChIKey
HEQFVTIDWBACAH-WDQTVAHUSA-N
Compound name
(3R,6R,12S,15R,18R,24R,27S,28R,31R)-24-benzyl-13,27-dimethyl-3-[(2S)-1-phenylpropan-2-yl]-12,15-di(propan-2-yl)-28-propyl-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

0
References

0
Patents

954.54663 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.55391 290.6
[M+Na]+ 977.53585 295.4
[M-H]- 953.53935 284.5
[M+NH4]+ 972.58045 289.7
[M+K]+ 993.50979 281.5
[M+H-H2O]+ 937.54389 264.2
[M+HCOO]- 999.54483 290.2
[M+CH3COO]- 1013.5605 292.6
[M+Na-2H]- 975.52130 288.9
[M]+ 954.54608 301.3
[M]- 954.54718 301.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.