CID 10819955

Nostopeptolide a2

Structural Information

Molecular Formula
C52H78N10O14
SMILES
CCCC(=O)N[C@@H](C(C)C)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
InChI
InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1
InChIKey
UEVIIAJOLZZKQH-PFARYBADSA-N
Compound name
(2S)-N-[(3S,7S,13S,16S,22S,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]-2-(butanoylamino)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1066.57 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.5773 309.8
[M+Na]+ 1089.5592 308.6
[M-H]- 1065.5627 302.0
[M+NH4]+ 1084.6038 306.2
[M+K]+ 1105.5332 294.3
[M+H-H2O]+ 1049.5673 278.2
[M+HCOO]- 1111.5682 306.0
[M+CH3COO]- 1125.5839 307.9
[M+Na-2H]- 1087.5447 315.3
[M]+ 1066.5695 319.1
[M]- 1066.5705 319.1
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

patents stripe