CID 155802212

Largamide f

Structural Information

Molecular Formula
C59H80BrN9O18
SMILES
C[C@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@@H](C)O)O)CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O
InChI
InChI=1S/C59H80BrN9O18/c1-28(2)46(65-50(77)30(5)61-51(78)39(62-54(81)44(75)27-70)11-9-10-33-12-17-36(72)18-13-33)55(82)67-48-32(7)87-59(86)47(29(3)4)66-53(80)42(26-35-16-22-43(74)38(60)24-35)68(8)58(85)49(31(6)71)69-45(76)23-21-40(57(69)84)63-52(79)41(64-56(48)83)25-34-14-19-37(73)20-15-34/h12-20,22,24,28-32,39-42,44-49,70-76H,9-11,21,23,25-27H2,1-8H3,(H,61,78)(H,62,81)(H,63,79)(H,64,83)(H,65,77)(H,66,80)(H,67,82)/t30-,31+,32-,39-,40-,41-,42-,44+,45+,46-,47-,48-,49+/m0/s1
InChIKey
MZYZCUCXNWCJKE-LSBISEEZSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-5-[(3-bromo-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1281.4805 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1282.4878 343.1
[M+Na]+ 1304.4697 341.8
[M-H]- 1280.4732 341.8
[M+NH4]+ 1299.5143 341.4
[M+K]+ 1320.4437 324.4
[M+H-H2O]+ 1264.4778 314.8
[M+HCOO]- 1326.4787 340.5
[M+CH3COO]- 1340.4944 341.4
[M+Na-2H]- 1302.4552 364.2
[M]+ 1281.4800 359.3
[M]- 1281.4810 359.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.