CID 146683671

Nostopeptolide l1

Structural Information

Molecular Formula
C53H77N9O14
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]3C[C@@H](CN3C(=O)C(C(=O)C(NC(=O)[C@@H](NC1=O)COC)CC4=CC=CC=C4)C)C)[C@@H](C)CC)CCC(=O)N)O)C
InChI
InChI=1S/C53H77N9O14/c1-10-13-17-30(6)45(66)60-43-32(8)76-53(74)40-24-34(63)26-62(40)52(73)36(20-21-41(54)64)56-49(70)42(29(5)11-2)59-46(67)35(12-3)55-48(69)39-22-28(4)25-61(39)51(72)31(7)44(65)37(23-33-18-15-14-16-19-33)57-47(68)38(27-75-9)58-50(43)71/h12,14-19,28-29,31-32,34,36-40,42-43,63H,10-11,13,20-27H2,1-9H3,(H2,54,64)(H,55,69)(H,56,70)(H,57,68)(H,58,71)(H,59,67)(H,60,66)/b30-17-,35-12+/t28-,29-,31?,32-,34+,36-,37?,38-,39-,40-,42-,43+/m0/s1
InChIKey
YBUKCWICWKQCSF-UDXWXPJYSA-N
Compound name
(Z)-N-[(3S,6S,9E,12S,14S,23S,26R,27S,30S,32R)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-32-hydroxy-23-(methoxymethyl)-14,18,27-trimethyl-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

1063.559 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.5663 308.6
[M+Na]+ 1086.5482 309.3
[M-H]- 1062.5517 299.5
[M+NH4]+ 1081.5928 305.1
[M+K]+ 1102.5222 292.8
[M+H-H2O]+ 1046.5563 279.2
[M+HCOO]- 1108.5572 305.1
[M+CH3COO]- 1122.5729 307.1
[M+Na-2H]- 1084.5337 311.0
[M]+ 1063.5585 313.5
[M]- 1063.5595 313.5
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.