CID 146683672

Nostopeptolide l2

Structural Information

Molecular Formula
C53H77N9O13
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]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)C
InChI
InChI=1S/C53H77N9O13/c1-10-13-18-31(6)45(65)60-43-33(8)75-53(73)39-21-17-24-61(39)52(72)36(22-23-41(54)63)56-49(69)42(30(5)11-2)59-46(66)35(12-3)55-48(68)40-25-29(4)27-62(40)51(71)32(7)44(64)37(26-34-19-15-14-16-20-34)57-47(67)38(28-74-9)58-50(43)70/h12,14-16,18-20,29-30,32-33,36-40,42-43H,10-11,13,17,21-28H2,1-9H3,(H2,54,63)(H,55,68)(H,56,69)(H,57,67)(H,58,70)(H,59,66)(H,60,65)/b31-18-,35-12+/t29-,30-,32?,33-,36-,37?,38-,39-,40-,42-,43+/m0/s1
InChIKey
SDUXPNUDPUMSEL-WOYAIKJDSA-N
Compound name
(Z)-N-[(3S,6S,9E,12S,14S,23S,26R,27S,30S)-3-(3-amino-3-oxopropyl)-20-benzyl-6-[(2S)-butan-2-yl]-9-ethylidene-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

1047.5641 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.5714 307.9
[M+Na]+ 1070.5533 308.7
[M-H]- 1046.5568 298.6
[M+NH4]+ 1065.5979 304.4
[M+K]+ 1086.5273 291.9
[M+H-H2O]+ 1030.5614 277.9
[M+HCOO]- 1092.5623 304.4
[M+CH3COO]- 1106.5780 306.5
[M+Na-2H]- 1068.5388 309.8
[M]+ 1047.5636 313.7
[M]- 1047.5646 313.7
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.