CID 11423228

Wewakpeptin b

Structural Information

Molecular Formula
C52H89N7O11
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)C(C)C)C(C)C)C)C(C)C)C)C)C)[C@@H](C)CC)(C)C
InChI
InChI=1S/C52H89N7O11/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/h29-42H,18-28H2,1-17H3,(H,53,60)(H,54,68)/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-/m0/s1
InChIKey
BMHUXRHQCDUIBJ-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-pentyl-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

987.662 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.66928 293.7
[M+Na]+ 1010.6512 296.3
[M-H]- 986.65472 286.3
[M+NH4]+ 1005.6958 291.2
[M+K]+ 1026.6252 273.5
[M+H-H2O]+ 970.65926 268.9
[M+HCOO]- 1032.6602 291.7
[M+CH3COO]- 1046.6759 294.2
[M+Na-2H]- 1008.6367 296.9
[M]+ 987.66145 300.1
[M]- 987.66255 300.1
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.