CID 163191521

Dtxsid301319287

Structural Information

Molecular Formula
C51H90N8O10
SMILES
CC[C@H]1[C@H](C(=O)N[C@H](C(=O)N(C(C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C)CC(C)C)C)C)C)C(C)C)[C@@H](C)CC)C)CC(C)C)C
InChI
InChI=1S/C51H90N8O10/c1-20-32(13)41-51(68)69-42(31(11)12)50(67)55(16)34(15)46(63)56(17)38(26-28(5)6)48(65)57(18)40(30(9)10)49(66)59-24-22-23-37(59)44(61)54-39(29(7)8)45(62)52-35(21-2)33(14)43(60)53-36(25-27(3)4)47(64)58(41)19/h27-42H,20-26H2,1-19H3,(H,52,62)(H,53,60)(H,54,61)/t32-,33+,34-,35-,36-,37-,38-,39-,40-,41?,42-/m0/s1
InChIKey
QSZUTKACGNSKBA-LEYPCLGISA-N
Compound name
(3S,6S,9S,12S,18S,21R,22S,25S,28S)-15-[(2S)-butan-2-yl]-22-ethyl-4,7,9,10,16,21-hexamethyl-6,18-bis(2-methylpropyl)-3,12,25-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,23,26-octazabicyclo[26.3.0]hentriacontane-2,5,8,11,14,17,20,24,27-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.678 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.68528 311.7
[M+Na]+ 997.66722 314.0
[M-H]- 973.67072 302.4
[M+NH4]+ 992.71182 308.2
[M+K]+ 1013.6412 285.7
[M+H-H2O]+ 957.67526 283.9
[M+HCOO]- 1019.6762 308.4
[M+CH3COO]- 1033.6919 310.5
[M+Na-2H]- 995.65267 314.2
[M]+ 974.67745 319.2
[M]- 974.67855 319.2
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.