CID 11343673

Wewakpeptin c

Structural Information

Molecular Formula
C54H81N7O11
SMILES
CC[C@H](C)[C@H]1C(=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)O[C@@H](C(C(=O)N1)(C)C)CCCC#C)C(C)C)CC4=CC=CC=C4)C(C)C)C)C)C)C)C
InChI
InChI=1S/C54H81N7O11/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/h1,18,20-21,24-25,32-36,38-44H,16-17,19,22-23,26-31H2,2-14H3,(H,55,62)(H,56,70)/t34-,35-,36-,38-,39-,40+,41+,42-,43-,44-/m0/s1
InChIKey
WKZYHHMUTTZYND-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-pent-4-ynyl-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

1003.5994 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.6067 303.8
[M+Na]+ 1026.5886 306.4
[M-H]- 1002.5921 290.6
[M+NH4]+ 1021.6332 299.8
[M+K]+ 1042.5626 284.9
[M+H-H2O]+ 986.59666 278.7
[M+HCOO]- 1048.5976 300.1
[M+CH3COO]- 1062.6133 302.2
[M+Na-2H]- 1024.5741 302.6
[M]+ 1003.5989 307.9
[M]- 1003.5999 307.9
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.