CID 11434643

Wewakpeptin d

Structural Information

Molecular Formula
C54H85N7O11
SMILES
CCCCC[C@@H]1C(C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)O1)C(C)C)CC4=CC=CC=C4)C(C)C)C)C)C)C)C)[C@@H](C)CC)(C)C
InChI
InChI=1S/C54H85N7O11/c1-15-17-19-28-41-54(10,11)53(70)56-43(34(7)16-2)50(67)58(13)35(8)46(63)57(12)36(9)47(64)59(14)44(33(5)6)52(69)71-40(31-37-24-20-18-21-25-37)49(66)61-30-23-27-39(61)48(65)60-29-22-26-38(60)45(62)55-42(32(3)4)51(68)72-41/h18,20-21,24-25,32-36,38-44H,15-17,19,22-23,26-31H2,1-14H3,(H,55,62)(H,56,70)/t34-,35-,36-,38-,39-,40+,41+,42-,43-,44-/m0/s1
InChIKey
UUCAGRLWNLHYHI-WMHQRPKNSA-N
Compound name
(3S,9R,12S,15S,18S,21S,25R,28S,31S)-9-benzyl-21-[(2S)-butan-2-yl]-13,15,16,18,19,24,24-heptamethyl-25-pentyl-12,28-di(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.03,7]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1007.6307 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.6380 293.6
[M+Na]+ 1030.6199 297.8
[M-H]- 1006.6234 285.6
[M+NH4]+ 1025.6645 291.4
[M+K]+ 1046.5939 274.7
[M+H-H2O]+ 990.62796 267.9
[M+HCOO]- 1052.6289 291.9
[M+CH3COO]- 1066.6446 294.4
[M+Na-2H]- 1028.6054 295.3
[M]+ 1007.6302 300.6
[M]- 1007.6312 300.6
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.