CID 155802368

Nostopeptolide 1052

Structural Information

Molecular Formula
C51H76N10O14
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)CC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](CN3C1=O)C)CC(C)C)CC(C)C)CC(=O)N)CC4=CC=C(C=C4)O)NC(=O)C
InChI
InChI=1S/C51H76N10O14/c1-9-29(7)44(54-30(8)62)48(71)59-37-25-75-51(74)38-11-10-16-60(38)49(72)36(20-31-12-14-32(63)15-13-31)58-46(69)35(21-41(52)65)56-43(67)23-53-45(68)34(18-27(4)5)55-42(66)22-40(64)33(17-26(2)3)57-47(70)39-19-28(6)24-61(39)50(37)73/h12-15,26-29,33-39,44,63H,9-11,16-25H2,1-8H3,(H2,52,65)(H,53,68)(H,54,62)(H,55,66)(H,56,67)(H,57,70)(H,58,69)(H,59,71)/t28-,29+,33-,34+,35-,36-,37-,38-,39-,44-/m0/s1
InChIKey
VAAMNJLBXPQYCU-PXNRAKBUSA-N
Compound name
(2S,3R)-2-acetamido-N-[(3S,7S,13S,16S,22R,27S,30S,32S)-16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.5542 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.5615 307.3
[M+Na]+ 1075.5434 306.0
[M-H]- 1051.5469 299.4
[M+NH4]+ 1070.5880 303.7
[M+K]+ 1091.5174 291.9
[M+H-H2O]+ 1035.5515 275.7
[M+HCOO]- 1097.5524 303.6
[M+CH3COO]- 1111.5681 305.6
[M+Na-2H]- 1073.5289 312.7
[M]+ 1052.5537 316.6
[M]- 1052.5547 316.6
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.