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]+ 1056.706776 328.0
[M+Na]+ 1078.688718 328.6
[M-H]- 1054.692224 313.2
[M+NH4]+ 1073.733323 322.4
[M+K]+ 1094.662658 301.5
[M+H-H2O]+ 1038.696760 300.3
[M+HCOO]- 1100.697701 322.3
[M+CH3COO]- 1114.713351 323.8
[M+Na-2H]- 1076.674166 326.3
[M]+ 1055.69895142 331.5
[M]- 1055.70004858 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.