CID 139588607

Ulongamide c

Structural Information

Molecular Formula
C36H45N5O7S
SMILES
CCC[C@@H]1[C@H](C(=O)O[C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C)C
InChI
InChI=1S/C36H45N5O7S/c1-7-11-27-21(2)36(47)48-23(4)34(45)41(6)30(19-25-14-16-26(42)17-15-25)35(46)40(5)29(18-24-12-9-8-10-13-24)32(44)37-22(3)33-39-28(20-49-33)31(43)38-27/h8-10,12-17,20-23,27,29-30,42H,7,11,18-19H2,1-6H3,(H,37,44)(H,38,43)/t21-,22+,23+,27-,29+,30?/m1/s1
InChIKey
PETFICLABWDIHU-OVYCRQNXSA-N
Compound name
(2S,5S,11S,14R,15R)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-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

0
References

0
Patents

691.30396 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.31124 265.9
[M+Na]+ 714.29318 270.7
[M-H]- 690.29668 266.5
[M+NH4]+ 709.33778 256.2
[M+K]+ 730.26712 264.6
[M+H-H2O]+ 674.30122 261.0
[M+HCOO]- 736.30216 261.1
[M+CH3COO]- 750.31781 268.2
[M+Na-2H]- 712.27863 252.3
[M]+ 691.30341 264.1
[M]- 691.30451 264.1
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.