CID 508509

(6r,9r,12s,15s,18r,19r)-19-heptyl-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isobutyl-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
CCCCCCC[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)O)CO)[C@H](C)CC)CC(C)C)C)C
InChI
InChI=1S/C33H59N5O9/c1-9-11-12-13-14-15-25-21(6)33(46)38(8)24(16-19(3)4)30(43)36-27(20(5)10-2)32(45)35-23(18-39)29(42)37-28(22(7)40)31(44)34-17-26(41)47-25/h19-25,27-28,39-40H,9-18H2,1-8H3,(H,34,44)(H,35,45)(H,36,43)(H,37,42)/t20-,21-,22+,23-,24+,25-,27+,28-/m1/s1
InChIKey
ZGTIPKVDXBCXIX-OUAHFHOVSA-N
Compound name
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-heptyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.43858 266.6
[M+Na]+ 692.42052 267.9
[M-H]- 668.42402 254.7
[M+NH4]+ 687.46512 262.5
[M+K]+ 708.39446 245.7
[M+H-H2O]+ 652.42856 240.9
[M+HCOO]- 714.42950 263.8
[M+CH3COO]- 728.44515 264.9
[M+Na-2H]- 690.40597 272.9
[M]+ 669.43075 266.8
[M]- 669.43185 266.8
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.