CID 146683673

Nostopeptolide l3

Structural Information

Molecular Formula
C52H75N9O14
SMILES
CCC/C=C(/C)\C(=O)N[C@@H]1[C@@H](OC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H]3CCCN3C(=O)C(C(=O)C(NC(=O)[C@@H](NC1=O)COC)CC4=CC=CC=C4)C)[C@@H](C)CC)CCC(=O)N)O)C
InChI
InChI=1S/C52H75N9O14/c1-9-12-17-29(5)44(65)59-42-31(7)75-52(73)39-25-33(62)26-61(39)51(72)35(21-22-40(53)63)55-48(69)41(28(4)10-2)58-45(66)34(11-3)54-47(68)38-20-16-23-60(38)50(71)30(6)43(64)36(24-32-18-14-13-15-19-32)56-46(67)37(27-74-8)57-49(42)70/h11,13-15,17-19,28,30-31,33,35-39,41-42,62H,9-10,12,16,20-27H2,1-8H3,(H2,53,63)(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,66)(H,59,65)/b29-17-,34-11+/t28-,30?,31-,33+,35-,36?,37-,38-,39-,41-,42+/m0/s1
InChIKey
MIJXOMVHUJDACZ-UHGSSAQESA-N
Compound name
(Z)-N-[(3S,6S,9E,12S,23S,26R,27S,30S,32R)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-32-hydroxy-23-(methoxymethyl)-18,27-dimethyl-2,5,8,11,17,19,22,25,29-nonaoxo-28-oxa-1,4,7,10,16,21,24-heptazatricyclo[28.3.0.012,16]tritriacontan-26-yl]-2-methylhex-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1049.5433 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.5506 305.1
[M+Na]+ 1072.5325 305.5
[M-H]- 1048.5360 295.7
[M+NH4]+ 1067.5771 301.4
[M+K]+ 1088.5065 289.5
[M+H-H2O]+ 1032.5406 275.3
[M+HCOO]- 1094.5415 301.5
[M+CH3COO]- 1108.5572 303.6
[M+Na-2H]- 1070.5180 306.9
[M]+ 1049.5428 309.6
[M]- 1049.5438 309.6
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.