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

1
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

patents stripe