CID 139583748

Malevamide e

Structural Information

Molecular Formula
C60H94N8O11
SMILES
C[C@@H]1C(=O)OC(CCCC=CCCC(CC=CC=C(C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N1C)CC(=O)NC)C)C(C)C)C)C(C)C)C)CC3=CC=CC=C3)C)C(C)C)C)OC)C
InChI
InChI=1S/C60H94N8O11/c1-38(2)50-57(74)65(13)47(36-44-30-22-20-23-31-44)56(73)66(14)51(39(3)4)58(75)67(15)52(40(5)6)59(76)68-35-27-34-46(68)54(71)64(12)48(37-49(69)61-10)55(72)63(11)43(9)60(77)79-42(8)29-21-18-17-19-24-32-45(78-16)33-26-25-28-41(7)53(70)62-50/h17,19-20,22-23,25-26,28,30-31,38-40,42-43,45-48,50-52H,18,21,24,27,29,32-37H2,1-16H3,(H,61,69)(H,62,70)/t42?,43-,45?,46+,47+,48+,50-,51+,52+/m1/s1
InChIKey
JCNPRLFFSUMABB-OFOGQRPBSA-N
Compound name
2-[(3S,6S,9S,12R,31R,34S,37S)-9-benzyl-20-methoxy-4,7,10,15,28,31,32,35-octamethyl-2,5,8,11,14,30,33,36-octaoxo-3,6,12-tri(propan-2-yl)-29-oxa-1,4,7,10,13,32,35-heptazabicyclo[35.3.0]tetraconta-15,17,23-trien-34-yl]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1102.7042 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.7115 320.7
[M+Na]+ 1125.6934 326.2
[M-H]- 1101.6969 314.0
[M+NH4]+ 1120.7380 318.7
[M+K]+ 1141.6674 296.6
[M+H-H2O]+ 1085.7015 287.2
[M+HCOO]- 1147.7024 318.6
[M+CH3COO]- 1161.7181 320.4
[M+Na-2H]- 1123.6789 326.5
[M]+ 1102.7037 335.0
[M]- 1102.7047 335.0
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.