CID 5495863

(6r,9r,12s,15s,18r,19r)-19-hexyl-9-(hydroxymethyl)-15-isobutyl-6-[(1s)-1-methoxyethyl]-16,18-dimethyl-12-[(1r)-1-methylpropyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

Structural Information

Molecular Formula
C33H59N5O9
SMILES
CCCCCC[C@@H]1[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)O1)[C@H](C)OC)CO)[C@H](C)CC)CC(C)C)C)C
InChI
InChI=1S/C33H59N5O9/c1-10-12-13-14-15-25-21(6)33(45)38(8)24(16-19(3)4)30(42)36-27(20(5)11-2)32(44)35-23(18-39)29(41)37-28(22(7)46-9)31(43)34-17-26(40)47-25/h19-25,27-28,39H,10-18H2,1-9H3,(H,34,43)(H,35,44)(H,36,42)(H,37,41)/t20-,21-,22+,23-,24+,25-,27+,28-/m1/s1
InChIKey
PZHGRXQELWBQEP-OUAHFHOVSA-N
Compound name
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-9-(hydroxymethyl)-6-[(1S)-1-methoxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.4313 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.43858 263.6
[M+Na]+ 692.42052 263.4
[M-H]- 668.42402 254.7
[M+NH4]+ 687.46512 250.5
[M+K]+ 708.39446 259.7
[M+H-H2O]+ 652.42856 259.6
[M+HCOO]- 714.42950 255.5
[M+CH3COO]- 728.44515 266.3
[M+Na-2H]- 690.40597 273.9
[M]+ 669.43075 268.1
[M]- 669.43185 268.1
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.