CID 485154

Lipopeptidolactone fr901469

Structural Information

Molecular Formula
C71H116N14O23
SMILES
CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O
InChI
InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1
InChIKey
LTLDDYQPSWDOBJ-UNEDFBIISA-N
Compound name
(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

1
Patents

1532.8337 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1533.8410 387.7
[M+Na]+ 1555.8229 394.8
[M+NH4]+ 1550.8675 394.0
[M+K]+ 1571.7969 389.7
[M-H]- 1531.8264 390.9
[M+Na-2H]- 1553.8084 400.4
[M]+ 1532.8332 394.2
[M]- 1532.8342 394.2
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