CID 122177432

Companeramide a

Structural Information

Molecular Formula
C57H97N9O11
SMILES
CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=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)N1)C)C)C(C)C)C)CCCC#C)C(C)C)C)C)CC(C)C)C)[C@H](C)CC)C(C)C)C
InChI
InChI=1S/C57H97N9O11/c1-21-24-25-27-40-37(14)57(76)77-47(34(10)11)56(75)62(17)39(16)48(67)60-43(35(12)22-2)54(73)65(20)46(33(8)9)51(70)61-44(36(13)23-3)55(74)66-29-26-28-41(66)53(72)63(18)42(30-31(4)5)49(68)58-38(15)52(71)64(19)45(32(6)7)50(69)59-40/h1,31-47H,22-30H2,2-20H3,(H,58,68)(H,59,69)(H,60,67)(H,61,70)/t35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+/m1/s1
InChIKey
HAFPBIZSTAZDFL-RTUBNDGLSA-N
Compound name
(3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(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

1083.7307 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1084.7380 332.2
[M+Na]+ 1106.7199 332.8
[M-H]- 1082.7234 317.4
[M+NH4]+ 1101.7645 326.6
[M+K]+ 1122.6939 305.5
[M+H-H2O]+ 1066.7280 304.4
[M+HCOO]- 1128.7289 326.3
[M+CH3COO]- 1142.7446 327.7
[M+Na-2H]- 1104.7054 330.7
[M]+ 1083.7302 335.7
[M]- 1083.7312 335.7
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.