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

1
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

patents stripe