CID 122177433

Companeramide b

Structural Information

Molecular Formula
C55H93N9O11
SMILES
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H]([C@@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C(C)C)C)C(C)C)C)C)C(C)C)C)CCCC#C)C(C)C)C)C(C)C)C)C
InChI
InChI=1S/C55H93N9O11/c1-21-23-24-26-38-35(14)55(74)75-45(33(11)12)54(73)61(18)37(16)47(66)58-41(30(5)6)52(71)63(20)44(32(9)10)49(68)59-42(34(13)22-2)53(72)64-28-25-27-39(64)50(69)60(17)36(15)46(65)57-40(29(3)4)51(70)62(19)43(31(7)8)48(67)56-38/h1,29-45H,22-28H2,2-20H3,(H,56,67)(H,57,65)(H,58,66)(H,59,68)/t34-,35+,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+/m1/s1
InChIKey
OTDHIQCIDLYTQU-XWDKVCLESA-N
Compound name
(3S,6S,9S,12S,15S,18S,19R,22S,25S,28R,31S)-3-[(2R)-butan-2-yl]-7,12,13,18,23,28,29-heptamethyl-19-pent-4-ynyl-6,9,15,22,25-penta(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1055.6995 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.7068 328.0
[M+Na]+ 1078.6887 328.6
[M-H]- 1054.6922 313.2
[M+NH4]+ 1073.7333 322.4
[M+K]+ 1094.6627 301.5
[M+H-H2O]+ 1038.6968 300.3
[M+HCOO]- 1100.6977 322.3
[M+CH3COO]- 1114.7134 323.8
[M+Na-2H]- 1076.6742 326.3
[M]+ 1055.6990 331.5
[M]- 1055.7000 331.5
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.