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]+ 950.442516 292.5
[M+Na]+ 972.424458 294.6
[M-H]- 948.427964 285.8
[M+NH4]+ 967.469063 290.7
[M+K]+ 988.398398 272.5
[M+H-H2O]+ 932.432500 264.7
[M+HCOO]- 994.433441 291.3
[M+CH3COO]- 1008.449091 293.8
[M+Na-2H]- 970.409906 307.3
[M]+ 949.43469142 309.9
[M]- 949.43578858 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.