CID 44254510

Lyngbyazothrin c

Structural Information

Molecular Formula
C74H109N13O22
SMILES
CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)NC(C(=O)N2CCC[C@H]2C(=O)NC(C(C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CCC(=O)N)O)CC(CC(C(CC(C)C)O)O)OC(=O)C(CC5=CC=C(C=C5)O)N(C)C(=O)C)CCC6=CC=C(C=C6)OC)[C@@H](C)O)CO
InChI
InChI=1S/C74H109N13O22/c1-10-40(5)61-69(102)81-52(38-88)66(99)77-48(11-2)65(98)83-62(41(6)89)70(103)79-50(27-22-43-20-25-46(108-9)26-21-43)72(105)86-31-12-15-53(86)67(100)80-51(35-47(36-58(93)57(92)33-39(3)4)109-74(107)56(84(8)42(7)90)34-44-18-23-45(91)24-19-44)63(96)71(104)78-49(28-29-59(75)94)64(97)76-37-60(95)85-30-14-17-55(85)73(106)87-32-13-16-54(87)68(101)82-61/h11,18-21,23-26,39-41,47,49-58,61-63,88-89,91-93,96H,10,12-17,22,27-38H2,1-9H3,(H2,75,94)(H,76,97)(H,77,99)(H,78,104)(H,79,103)(H,80,100)(H,81,102)(H,82,101)(H,83,98)/b48-11+/t40-,41+,47?,49-,50?,51?,52-,53-,54-,55-,56?,57?,58?,61+,62-,63?/m0/s1
InChIKey
IURIYLBJXOYFRR-RWODJXAHSA-N
Compound name
[1-[(3S,12S,19S,28S,31E,34S,37R,40S)-12-(3-amino-3-oxopropyl)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl] 2-[acetyl(methyl)amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1531.781 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1532.7883 330.1
[M+Na]+ 1554.7702 328.5
[M-H]- 1530.7737 324.2
[M+NH4]+ 1549.8148 325.9
[M+K]+ 1570.7442 313.2
[M+H-H2O]+ 1514.7783 295.9
[M+HCOO]- 1576.7792 324.9
[M+CH3COO]- 1590.7949 325.8
[M+Na-2H]- 1552.7557 331.8
[M]+ 1531.7805 333.3
[M]- 1531.7815 333.3
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.