CID 101481163

Mantillamide

Structural Information

Molecular Formula
C55H83N7O11
SMILES
CC1C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(=O)N3CCCC3C(=O)N1)C(C)C)CC4=CC=CC=C4)C)C(C)C)C)C(C)C)C)C(C)C)(C)C)CCCC#C
InChI
InChI=1S/C55H83N7O11/c1-16-17-19-28-41-55(11,12)54(71)57-42(32(2)3)48(65)59(14)43(33(4)5)49(66)60(15)44(34(6)7)50(67)62-30-23-27-39(62)47(64)58(13)40(31-37-24-20-18-21-25-37)53(70)73-45(35(8)9)51(68)61-29-22-26-38(61)46(63)56-36(10)52(69)72-41/h1,18,20-21,24-25,32-36,38-45H,17,19,22-23,26-31H2,2-15H3,(H,56,63)(H,57,71)
InChIKey
NZYLCOBGGDMROY-UHFFFAOYSA-N
Compound name
6-benzyl-7,16,19,24,24,28-hexamethyl-25-pent-4-ynyl-3,15,18,21-tetra(propan-2-yl)-4,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.09,13]tetratriacontane-2,5,8,14,17,20,23,27,30-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.61505 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.6223 306.1
[M+Na]+ 1040.6043 308.6
[M-H]- 1016.6078 293.7
[M+NH4]+ 1035.6489 302.3
[M+K]+ 1056.5782 286.9
[M+H-H2O]+ 1000.6123 280.8
[M+HCOO]- 1062.6133 302.6
[M+CH3COO]- 1076.6289 304.6
[M+Na-2H]- 1038.5897 305.9
[M]+ 1017.6145 312.1
[M]- 1017.6156 312.1
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.