CID 11205367

Wewakpeptin a

Structural Information

Molecular Formula
C52H85N7O11
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)C(C)C)C(C)C)C)C(C)C)C)C)C
InChI
InChI=1S/C52H85N7O11/c1-18-20-21-26-37-52(13,14)51(68)54-39(33(11)19-2)46(63)55(15)34(12)44(61)56(16)40(30(5)6)47(64)57(17)41(31(7)8)50(67)70-42(32(9)10)48(65)59-28-23-25-36(59)45(62)58-27-22-24-35(58)43(60)53-38(29(3)4)49(66)69-37/h1,29-42H,19-28H2,2-17H3,(H,53,60)(H,54,68)/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-/m0/s1
InChIKey
ZADWIGJGAWOIKB-RCNMYSQZSA-N
Compound name
(3S,9S,12S,15S,18S,21S,25R,28S,31S)-21-[(2S)-butan-2-yl]-13,16,18,19,24,24-hexamethyl-25-pent-4-ynyl-9,12,15,28-tetra(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

1
References

0
Patents

983.6307 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.63798 303.9
[M+Na]+ 1006.6199 305.0
[M-H]- 982.62342 291.3
[M+NH4]+ 1001.6645 299.6
[M+K]+ 1022.5939 283.7
[M+H-H2O]+ 966.62796 279.6
[M+HCOO]- 1028.6289 300.0
[M+CH3COO]- 1042.6446 302.1
[M+Na-2H]- 1004.6054 304.0
[M]+ 983.63015 307.4
[M]- 983.63125 307.4
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.