CID 10842154

Comoramide a

Structural Information

Molecular Formula
C34H48N6O6S
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C2=N[C@@H](C(O2)C)C(=O)N[C@H](C3=N[C@@H](CS3)C(=O)N1)C)CC4=CC=CC=C4)[C@@H](C)OC(C)(C)C=C
InChI
InChI=1S/C34H48N6O6S/c1-9-18(3)25-29(42)39-27(21(6)46-34(7,8)10-2)31(44)36-23(16-22-14-12-11-13-15-22)32-40-26(20(5)45-32)30(43)35-19(4)33-37-24(17-47-33)28(41)38-25/h10-15,18-21,23-27H,2,9,16-17H2,1,3-8H3,(H,35,43)(H,36,44)(H,38,41)(H,39,42)/t18-,19-,20?,21+,23-,24-,25-,26-,27-/m0/s1
InChIKey
RLQCQEZPODOOLK-LBHGNGPQSA-N
Compound name
(1S,4S,8R,11S,14S,17S)-17-benzyl-11-[(2S)-butan-2-yl]-4,20-dimethyl-14-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),18(21)-diene-2,9,12,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.33563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.34291 258.4
[M+Na]+ 691.32485 259.6
[M-H]- 667.32835 252.5
[M+NH4]+ 686.36945 251.3
[M+K]+ 707.29879 255.5
[M+H-H2O]+ 651.33289 257.8
[M+HCOO]- 713.33383 246.9
[M+CH3COO]- 727.34948 261.0
[M+Na-2H]- 689.31030 246.2
[M]+ 668.33508 254.9
[M]- 668.33618 254.9
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.