CID 146683664

Tutuilamide a

Structural Information

Molecular Formula
C51H69ClN8O12
SMILES
CC[C@H](C)[C@@H](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)NC(=O)[C@H](C)NC(=O)C/C(=C/Cl)/C
InChI
InChI=1S/C51H69ClN8O12/c1-10-29(6)42(57-44(64)30(7)53-39(62)23-28(5)26-52)47(67)58-43-31(8)72-51(71)41(27(3)4)56-46(66)37(24-33-17-19-34(61)20-18-33)59(9)50(70)38(25-32-15-13-12-14-16-32)60-40(63)22-21-36(49(60)69)55-45(65)35(11-2)54-48(43)68/h11-20,26-27,29-31,36-38,40-43,61,63H,10,21-25H2,1-9H3,(H,53,62)(H,54,68)(H,55,65)(H,56,66)(H,57,64)(H,58,67)/b28-26+,35-11-/t29-,30-,31+,36-,37-,38-,40+,41-,42-,43-/m0/s1
InChIKey
CWLDDHHTMAJFMM-LKVOOIPRSA-N
Compound name
(2S,3S)-N-[(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]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1020.47235 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.4796 305.1
[M+Na]+ 1043.4616 305.8
[M-H]- 1019.4651 300.0
[M+NH4]+ 1038.5062 303.4
[M+K]+ 1059.4355 284.6
[M+H-H2O]+ 1003.4696 276.4
[M+HCOO]- 1065.4706 303.6
[M+CH3COO]- 1079.4862 305.8
[M+Na-2H]- 1041.4470 323.3
[M]+ 1020.4718 325.3
[M]- 1020.4729 325.3
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.