CID 146683674

Nostopeptolide l4

Structural Information

Molecular Formula
C52H75N9O13
SMILES
CCC/C=C(/C)\C(=O)N[C@@H]1[C@@H](OC(=O)[C@@H]2CCCN2C(=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)C
InChI
InChI=1S/C52H75N9O13/c1-9-12-18-30(5)44(64)59-42-32(7)74-52(72)39-22-17-26-61(39)51(71)35(23-24-40(53)62)55-48(68)41(29(4)10-2)58-45(65)34(11-3)54-47(67)38-21-16-25-60(38)50(70)31(6)43(63)36(27-33-19-14-13-15-20-33)56-46(66)37(28-73-8)57-49(42)69/h11,13-15,18-20,29,31-32,35-39,41-42H,9-10,12,16-17,21-28H2,1-8H3,(H2,53,62)(H,54,67)(H,55,68)(H,56,66)(H,57,69)(H,58,65)(H,59,64)/b30-18-,34-11+/t29-,31?,32-,35-,36?,37-,38-,39-,41-,42+/m0/s1
InChIKey
NNSKEWLXNDVFJI-YYNINNBHSA-N
Compound name
(Z)-N-[(3S,6S,9E,12S,23S,26R,27S,30S)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-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

1033.5485 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.5558 304.5
[M+Na]+ 1056.5377 305.0
[M-H]- 1032.5412 294.9
[M+NH4]+ 1051.5823 300.7
[M+K]+ 1072.5117 288.7
[M+H-H2O]+ 1016.5458 274.1
[M+HCOO]- 1078.5467 300.8
[M+CH3COO]- 1092.5624 303.0
[M+Na-2H]- 1054.5232 305.8
[M]+ 1033.5480 309.8
[M]- 1033.5490 309.8
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.