CID 10952495

Ulongamide d

Structural Information

Molecular Formula
C34H49N5O7S
SMILES
CCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)C(C)C)C)CC3=CC=C(C=C3)O)C)C(C)C)C
InChI
InChI=1S/C34H49N5O7S/c1-10-11-24-20(6)34(45)46-28(19(4)5)33(44)38(8)26(16-22-12-14-23(40)15-13-22)32(43)39(9)27(18(2)3)30(42)35-21(7)31-37-25(17-47-31)29(41)36-24/h12-15,17-21,24,26-28,40H,10-11,16H2,1-9H3,(H,35,42)(H,36,41)/t20-,21-,24+,26-,27-,28-/m0/s1
InChIKey
FRWFEXMWAJIROC-FEHSMJKKSA-N
Compound name
(2S,5S,8S,11S,14S,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,14-tetramethyl-5,11-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

671.33527 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.34255 261.5
[M+Na]+ 694.32449 265.6
[M-H]- 670.32799 259.1
[M+NH4]+ 689.36909 253.4
[M+K]+ 710.29843 261.0
[M+H-H2O]+ 654.33253 259.1
[M+HCOO]- 716.33347 254.4
[M+CH3COO]- 730.34912 267.9
[M+Na-2H]- 692.30994 245.6
[M]+ 671.33472 261.0
[M]- 671.33582 261.0
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

patents stripe