CID 146683666

Tutuilamide c

Structural Information

Molecular Formula
C48H64ClN7O11
SMILES
CC/C(=C\Cl)/CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C48H64ClN7O11/c1-9-29(25-49)24-37(58)52-39(26(3)4)44(62)54-41-28(7)67-48(66)40(27(5)6)53-43(61)35(22-31-16-18-32(57)19-17-31)55(8)47(65)36(23-30-14-12-11-13-15-30)56-38(59)21-20-34(46(56)64)51-42(60)33(10-2)50-45(41)63/h10-19,25-28,34-36,38-41,57,59H,9,20-24H2,1-8H3,(H,50,63)(H,51,60)(H,52,58)(H,53,61)(H,54,62)/b29-25+,33-10-/t28-,34+,35+,36+,38-,39+,40+,41+/m1/s1
InChIKey
ACRBPKVYYHBULA-XUHCOFKKSA-N
Compound name
(3E)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-(chloromethylidene)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.43524 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.44252 292.5
[M+Na]+ 972.42446 294.6
[M-H]- 948.42796 285.8
[M+NH4]+ 967.46906 290.7
[M+K]+ 988.39840 272.5
[M+H-H2O]+ 932.43250 264.7
[M+HCOO]- 994.43344 291.3
[M+CH3COO]- 1008.4491 293.8
[M+Na-2H]- 970.40991 307.3
[M]+ 949.43469 309.9
[M]- 949.43579 309.9
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.